Ca3Ni2H8C10(S4O13)2
High-Entropy Materials HEAMP-ID: mp-698271 · Space group: Ccce (#68)
Basic Information
Formula
Ca3Ni2H8C10(S4O13)2
MP-ID
mp-698271
Elements
6
Sites
114
Density
1.8305
g/cm³
Volume
1,883.74
ų
Cell a
16.0941
Å
Cell b
16.0941
Å
Cell c
7.2727
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.43
°
Space Group
Ccce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.74 | 11.4227 | 82.8 | (1,-1,0) |
| 7.80 | 11.3377 | 3.1 | (1,1,0) |
| 11.00 | 8.0468 | 100.0 | (2,0,0) |
| 13.36 | 6.6275 | 3.0 | (1,0,1) |
| 15.52 | 5.7113 | 12.0 | (2,-2,0) |
| 15.63 | 5.6689 | 5.4 | (2,2,0) |
| 17.31 | 5.1235 | 37.0 | (2,-1,1) |
| 17.36 | 5.1080 | 1.7 | (2,1,1) |
| 17.39 | 5.1007 | 4.4 | (3,-1,0) |
| 17.46 | 5.0779 | 1.6 | (3,1,0) |
| 21.34 | 4.1635 | 2.6 | (3,1,1) |
| 23.32 | 3.8138 | 4.4 | (3,-2,1) |
| 23.36 | 3.8076 | 1.7 | (3,-3,0) |
| 23.44 | 3.7948 | 6.2 | (3,2,1) |
| 23.54 | 3.7792 | 3.3 | (3,3,0) |
| 24.48 | 3.6364 | 64.1 | (0,0,2) |
| 24.66 | 3.6095 | 2.4 | (4,-2,0) |
| 24.82 | 3.5880 | 11.3 | (4,2,0) |
| 25.11 | 3.5470 | 34.2 | (1,0,2) |
| 25.71 | 3.4650 | 9.9 | (1,-1,2) |
| 25.73 | 3.4626 | 10.2 | (1,1,2) |
| 26.91 | 3.3137 | 11.4 | (2,0,2) |
| 27.46 | 3.2476 | 1.3 | (2,-1,2) |
| 27.59 | 3.2332 | 1.3 | (4,-2,1) |
Energy Properties
Formation Energy/atom
-1.06342
eV/atom
Energy/atom
-6.30542
eV/atom
Energy above Hull
0.6130
eV/atom
Uncorrected Energy
-5.8323
eV/atom
Volume/atom
16.52
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.6354
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.009360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.456
Element Family
Metalloid-Nonmetal
Solute Fraction
0.544
Interstitial Fraction
0.175
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4871
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.3637
J/mol·K
Ω Parameter
1.8514
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.403%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6733
smaller = more stable mixing
VEC
3.965
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.820
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8300
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-698271
Reference Citation
The crystal structure and related material properties of Ca3Ni2H8C10(S4O13)2 were obtained from the Materials Project database (MP-ID: mp-698271, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ca3Ni2H8C10(S4O13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09412825
_cell_length_b 16.09412825
_cell_length_c 7.27274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.42757455
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ni2H8C10(S4O13)2
_chemical_formula_sum 'Ca6 Ni4 H16 C20 S16 O52'
_cell_volume 1883.73967194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.63627400 0.36372600 0.50000000 1.0
Ca Ca1 1 0.13627400 0.86372600 0.00000000 1.0
Ca Ca2 1 0.86372600 0.13627400 0.00000000 1.0
Ca Ca3 1 0.36372600 0.63627400 0.50000000 1.0
Ca Ca4 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.53780100 1.0
Ni Ni7 1 0.00000000 0.50000000 0.03780100 1.0
Ni Ni8 1 0.50000000 0.00000000 0.96219900 1.0
Ni Ni9 1 0.50000000 0.00000000 0.46219900 1.0
H H10 1 0.73899400 0.33949500 0.14143700 1.0
H H11 1 0.16050500 0.76100600 0.64143700 1.0
H H12 1 0.83949500 0.23899400 0.64143700 1.0
H H13 1 0.26100600 0.66050500 0.14143700 1.0
H H14 1 0.76100600 0.16050500 0.35856300 1.0
H H15 1 0.33949500 0.73899400 0.85856300 1.0
H H16 1 0.66050500 0.26100600 0.85856300 1.0
H H17 1 0.23899400 0.83949500 0.35856300 1.0
H H18 1 0.68790100 0.42332900 0.13079500 1.0
H H19 1 0.07667100 0.81209900 0.63079500 1.0
H H20 1 0.92332900 0.18790100 0.63079500 1.0
H H21 1 0.31209900 0.57667100 0.13079500 1.0
H H22 1 0.81209900 0.07667100 0.36920500 1.0
H H23 1 0.42332900 0.68790100 0.86920500 1.0
H H24 1 0.57667100 0.31209900 0.86920500 1.0
H H25 1 0.18790100 0.92332900 0.36920500 1.0
C C26 1 0.84041700 0.38995100 0.55179400 1.0
C C27 1 0.11004900 0.65958300 0.05179400 1.0
C C28 1 0.88995100 0.34041700 0.05179400 1.0
C C29 1 0.15958300 0.61004900 0.55179400 1.0
C C30 1 0.65958300 0.11004900 0.94820600 1.0
C C31 1 0.38995100 0.84041700 0.44820600 1.0
C C32 1 0.61004900 0.15958300 0.44820600 1.0
C C33 1 0.34041700 0.88995100 0.94820600 1.0
C C34 1 0.80652100 0.47908900 0.54953600 1.0
C C35 1 0.02091100 0.69347900 0.04953600 1.0
C C36 1 0.97908900 0.30652100 0.04953600 1.0
C C37 1 0.19347900 0.52091100 0.54953600 1.0
C C38 1 0.69347900 0.02091100 0.95046400 1.0
C C39 1 0.47908900 0.80652100 0.45046400 1.0
C C40 1 0.52091100 0.19347900 0.45046400 1.0
C C41 1 0.30652100 0.97908900 0.95046400 1.0
C C42 1 0.50000000 0.50000000 0.60658300 1.0
C C43 1 0.00000000 0.00000000 0.10658300 1.0
C C44 1 0.00000000 0.00000000 0.89341700 1.0
C C45 1 0.50000000 0.50000000 0.39341700 1.0
S S46 1 0.94483300 0.37274600 0.53601700 1.0
S S47 1 0.12725400 0.55516700 0.03601700 1.0
S S48 1 0.87274600 0.44483300 0.03601700 1.0
S S49 1 0.05516700 0.62725400 0.53601700 1.0
S S50 1 0.55516700 0.12725400 0.96398300 1.0
S S51 1 0.37274600 0.94483300 0.46398300 1.0
S S52 1 0.62725400 0.05516700 0.46398300 1.0
S S53 1 0.44483300 0.87274600 0.96398300 1.0
S S54 1 0.87544500 0.56176500 0.54659800 1.0
S S55 1 0.93823500 0.62455500 0.04659800 1.0
S S56 1 0.06176500 0.37544500 0.04659800 1.0
S S57 1 0.12455500 0.43823500 0.54659800 1.0
S S58 1 0.62455500 0.93823500 0.95340200 1.0
S S59 1 0.56176500 0.87544500 0.45340200 1.0
S S60 1 0.43823500 0.12455500 0.45340200 1.0
S S61 1 0.37544500 0.06176500 0.95340200 1.0
O O62 1 0.78831700 0.33229300 0.56460300 1.0
O O63 1 0.16770700 0.71168300 0.06460300 1.0
O O64 1 0.83229300 0.28831700 0.06460300 1.0
O O65 1 0.21168300 0.66770700 0.56460300 1.0
O O66 1 0.71168300 0.16770700 0.93539700 1.0
O O67 1 0.33229300 0.78831700 0.43539700 1.0
O O68 1 0.66770700 0.21168300 0.43539700 1.0
O O69 1 0.28831700 0.83229300 0.93539700 1.0
O O70 1 0.73010300 0.48719200 0.55097300 1.0
O O71 1 0.01280800 0.76989700 0.05097300 1.0
O O72 1 0.98719200 0.23010300 0.05097300 1.0
O O73 1 0.26989700 0.51280800 0.55097300 1.0
O O74 1 0.76989700 0.01280800 0.94902700 1.0
O O75 1 0.48719200 0.73010300 0.44902700 1.0
O O76 1 0.51280800 0.26989700 0.44902700 1.0
O O77 1 0.23010300 0.98719200 0.94902700 1.0
O O78 1 0.54786300 0.45013700 0.69001000 1.0
O O79 1 0.04986300 0.95213700 0.19001000 1.0
O O80 1 0.95013700 0.04786300 0.19001000 1.0
O O81 1 0.45213700 0.54986300 0.69001000 1.0
O O82 1 0.95213700 0.04986300 0.80999000 1.0
O O83 1 0.45013700 0.54786300 0.30999000 1.0
O O84 1 0.54986300 0.45213700 0.30999000 1.0
O O85 1 0.04786300 0.95013700 0.80999000 1.0
O O86 1 0.69399300 0.37158600 0.19973800 1.0
O O87 1 0.12841400 0.80600700 0.69973800 1.0
O O88 1 0.87158600 0.19399300 0.69973800 1.0
O O89 1 0.30600700 0.62841400 0.19973800 1.0
O O90 1 0.80600700 0.12841400 0.30026200 1.0
O O91 1 0.37158600 0.69399300 0.80026200 1.0
O O92 1 0.62841400 0.30600700 0.80026200 1.0
O O93 1 0.19399300 0.87158600 0.30026200 1.0
O O94 1 0.64880800 0.54784000 0.04830400 1.0
O O95 1 0.95216000 0.85119200 0.54830400 1.0
O O96 1 0.04784000 0.14880800 0.54830400 1.0
O O97 1 0.35119200 0.45216000 0.04830400 1.0
O O98 1 0.85119200 0.95216000 0.45169600 1.0
O O99 1 0.54784000 0.64880800 0.95169600 1.0
O O100 1 0.45216000 0.35119200 0.95169600 1.0
O O101 1 0.14880800 0.04784000 0.45169600 1.0
O O102 1 0.65440400 0.65440400 0.50000000 1.0
O O103 1 0.84559600 0.84559600 0.00000000 1.0
O O104 1 0.15440400 0.15440400 0.00000000 1.0
O O105 1 0.34559600 0.34559600 0.50000000 1.0
O O106 1 0.69164600 0.61433600 0.04065500 1.0
O O107 1 0.88566400 0.80835400 0.54065500 1.0
O O108 1 0.11433600 0.19164600 0.54065500 1.0
O O109 1 0.30835400 0.38566400 0.04065500 1.0
O O110 1 0.80835400 0.88566400 0.45934500 1.0
O O111 1 0.61433600 0.69164600 0.95934500 1.0
O O112 1 0.38566400 0.30835400 0.95934500 1.0
O O113 1 0.19164600 0.11433600 0.45934500 1.0
