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Ca2Ni10H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104951 · Space group: Amm2 (#38)

Basic Information

Formula
Ca2Ni10H
MP-ID
mp-1104951
Elements
3
Sites
13
Density
6.6755
g/cm³
Volume
166.19
ų
Cell a
4.9299
Å
Cell b
4.9487
Å
Cell c
7.8709
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
120.06
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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)
2θd (Å)Ihkl
20.74 4.2830 49.7 (0,1,0)
20.76 4.2789 49.5 (1,-1,0)
20.82 4.2667 46.1 (1,0,0)
22.59 3.9354 2.8 (0,0,2)
30.86 2.8980 3.9 (0,1,2)
30.86 2.8978 3.9 (0,1,-2)
30.87 2.8968 3.9 (1,-1,2)
30.87 2.8964 3.9 (1,-1,-2)
30.91 2.8931 4.7 (1,0,2)
30.92 2.8925 4.7 (1,0,-2)
36.31 2.4743 17.6 (1,-2,0)
36.41 2.4673 17.0 (1,1,0)
36.45 2.4649 17.0 (2,-1,0)
42.20 2.1415 29.6 (0,2,0)
42.24 2.1394 29.4 (2,-2,0)
42.37 2.1334 26.8 (2,0,0)
43.19 2.0948 50.7 (1,-2,2)
43.19 2.0947 50.7 (1,-2,-2)
43.28 2.0906 50.9 (1,1,2)
43.28 2.0903 50.8 (1,1,-2)
43.31 2.0892 50.8 (2,-1,2)
43.32 2.0888 50.7 (2,-1,-2)
46.13 1.9677 100.0 (0,0,4)
48.39 1.8811 30.2 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.11225
eV/atom
Energy/atom
-5.12823
eV/atom
Energy above Hull
0.0454
eV/atom
Uncorrected Energy
-5.1145
eV/atom
Volume/atom
12.78
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
3.6884
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.022190
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
0.781
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-1104951
Reference Citation

The crystal structure and related material properties of Ca2Ni10H were obtained from the Materials Project database (MP-ID: mp-1104951, 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   4.92988559
_cell_length_b   4.94867853
_cell_length_c   7.87086805
_cell_angle_alpha   90.00318039
_cell_angle_beta   89.98768243
_cell_angle_gamma   120.06248269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni10H
_chemical_formula_sum   'Ca2 Ni10 H1'
_cell_volume   166.19025447
_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  0.00154500  0.00079300  0.00859000  1.0
  Ca  Ca1  1  0.00144400  0.00075800  0.49087200  1.0
  Ni  Ni2  1  0.32897600  0.66442200  0.00072000  1.0
  Ni  Ni3  1  0.66903800  0.33463500  0.00089300  1.0
  Ni  Ni4  1  0.00410500  0.50216300  0.74949600  1.0
  Ni  Ni5  1  0.50050200  0.00470900  0.74949400  1.0
  Ni  Ni6  1  0.50017800  0.49544900  0.74950600  1.0
  Ni  Ni7  1  0.32886900  0.66438200  0.49817900  1.0
  Ni  Ni8  1  0.66901400  0.33458900  0.49801000  1.0
  Ni  Ni9  1  0.00079300  0.50042100  0.24941900  1.0
  Ni  Ni10  1  0.50105100  0.00023800  0.24942000  1.0
  Ni  Ni11  1  0.50105500  0.50084600  0.24943000  1.0
  H  H12  1  0.72143000  0.86049500  0.74997000  1.0
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