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Ca2Ni10H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1103879 · Space group: P3m1 (#156)

Basic Information

Formula
Ca2Ni10H
MP-ID
mp-1103879
Elements
3
Sites
13
Density
6.5204
g/cm³
Volume
170.14
ų
Cell a
4.9811
Å
Cell b
4.9831
Å
Cell c
7.9142
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.58 4.3161 49.2 (0,1,-1,0)
20.59 4.3143 98.4 (1,0,-1,0)
22.47 3.9571 2.9 (0,0,0,2)
30.65 2.9168 5.2 (0,1,-1,-2)
30.65 2.9167 3.7 (0,1,-1,2)
30.66 2.9162 7.4 (1,0,-1,-2)
30.66 2.9162 10.3 (1,0,-1,2)
36.05 2.4915 35.3 (1,1,-2,0)
36.06 2.4905 17.6 (2,-1,-1,0)
41.86 2.1580 28.3 (0,2,-2,0)
41.88 2.1572 56.5 (2,0,-2,0)
42.89 2.1084 100.0 (1,1,-2,-2)
42.89 2.1084 100.0 (1,1,-2,2)
42.91 2.1078 99.9 (2,-1,-1,2)
45.86 1.9786 97.8 (0,0,0,4)
48.02 1.8946 31.3 (0,2,-2,-2)
48.02 1.8946 29.3 (0,2,-2,2)
48.04 1.8940 58.6 (2,0,-2,-2)
48.04 1.8940 62.6 (2,0,-2,2)
50.76 1.7986 3.4 (0,1,-1,-4)
50.76 1.7986 5.1 (0,1,-1,4)
50.76 1.7985 10.2 (1,0,-1,-4)
50.77 1.7984 6.8 (1,0,-1,4)
56.41 1.6312 6.2 (1,2,-3,0)
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Energy Properties

Formation Energy/atom
-0.10903
eV/atom
Energy/atom
-5.12501
eV/atom
Energy above Hull
0.0487
eV/atom
Uncorrected Energy
-5.1112
eV/atom
Volume/atom
13.09
ų
c/a Ratio
1.5889

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.5951
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.021130
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.769
Element Family
3d-TM
Solute Fraction
0.231
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6871
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.7125
J/mol·K
Ω Parameter
0.9019
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3464
smaller = more stable mixing
VEC
8.077
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.513
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6254
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.779
Family
Ni-based Alloy
Matrix Element
Ni · 0.769

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103879
Reference Citation

The crystal structure and related material properties of Ca2Ni10H were obtained from the Materials Project database (MP-ID: mp-1103879, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98106403
_cell_length_b   4.98308905
_cell_length_c   7.91419700
_cell_angle_alpha   90.00038123
_cell_angle_beta   90.00000078
_cell_angle_gamma   119.98655691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni10H
_chemical_formula_sum   'Ca2 Ni10 H1'
_cell_volume   170.14417127
_cell_formula_units_Z   1
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  0.99998900  0.99997700  0.00007200  1.0
  Ca  Ca1  1  0.00000900  0.00001800  0.49851100  1.0
  Ni  Ni2  1  0.66667200  0.33334500  0.01215800  1.0
  Ni  Ni3  1  0.33333600  0.66667200  0.00358500  1.0
  Ni  Ni4  1  0.49295500  0.50725200  0.74580800  1.0
  Ni  Ni5  1  0.01429700  0.50725200  0.74580800  1.0
  Ni  Ni6  1  0.49282200  0.98564300  0.74584300  1.0
  Ni  Ni7  1  0.66666500  0.33332900  0.49920200  1.0
  Ni  Ni8  1  0.33335000  0.66670100  0.49671200  1.0
  Ni  Ni9  1  0.49905600  0.50088700  0.25249300  1.0
  Ni  Ni10  1  0.00183100  0.50088700  0.25249300  1.0
  Ni  Ni11  1  0.49908800  0.99817700  0.25247700  1.0
  H  H12  1  0.66652900  0.33305800  0.81023800  1.0
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