Navigation

HEAS Data Platform · Materials Science Database

Ni2H

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-753890 · Space group: P-3m1 (#164)

Basic Information

Formula
Ni2H
MP-ID
mp-753890
Elements
2
Sites
3
Density
8.5718
g/cm³
Volume
22.94
ų
Cell a
2.5156
Å
Cell b
2.5156
Å
Cell c
4.1837
Å
α Angle
90.01
°
β Angle
89.99
°
γ Angle
119.97
°
Space Group
P-3m1
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
21.24 4.1837 1.2 (0,0,0,1)
41.43 2.1793 28.2 (1,0,-1,0)
41.43 2.1793 28.2 (0,1,-1,0)
41.46 2.1782 28.3 (1,-1,0,0)
43.25 2.0919 100.0 (0,0,0,2)
47.01 1.9329 54.8 (1,0,-1,1)
47.01 1.9329 54.8 (0,1,-1,-1)
47.02 1.9327 64.9 (0,1,-1,1)
47.02 1.9327 64.9 (1,0,-1,-1)
47.03 1.9322 64.7 (1,-1,0,1)
47.04 1.9318 54.5 (1,-1,0,-1)
61.44 1.5092 12.1 (1,0,-1,2)
61.44 1.5092 12.1 (0,1,-1,-2)
61.44 1.5090 5.5 (0,1,-1,2)
61.44 1.5090 5.5 (1,0,-1,-2)
61.45 1.5090 5.5 (1,-1,0,2)
61.46 1.5086 12.2 (1,-1,0,-2)
75.56 1.2584 17.5 (1,1,-2,0)
75.60 1.2578 17.5 (2,-1,-1,0)
75.60 1.2578 17.5 (1,-2,1,0)
82.03 1.1747 8.2 (1,0,-1,3)
82.03 1.1747 8.2 (0,1,-1,-3)
82.04 1.1746 12.0 (1,-1,0,3)
82.04 1.1746 12.0 (0,1,-1,3)
Get direct link

Energy Properties

Formation Energy/atom
0.03888
eV/atom
Energy/atom
-9.10064
eV/atom
Energy above Hull
0.0463
eV/atom
Uncorrected Energy
-9.1006
eV/atom
Volume/atom
7.65
ų
c/a Ratio
1.6631

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6972
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.030400
μB/ų

Elastic Properties

KVRH
201.621
GPa
GVRH
75.077
GPa
Young's Modulus E
200.362
GPa
Poisson Ratio ν
0.334
Pugh Ratio K/G
2.686
Vickers Hardness Est.
4.875
GPa
Ductility
Brittle
Anisotropy
0.212
Lame λ
151.570
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.757
Family
Ni-based Alloy
Matrix Element
Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2120
Homogeneous Poisson ν
0.3340
Debye Temperature
503.1
K
Sound Velocity
3,320.5
m/s
Homogeneity
0.3340

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753890
Reference Citation

The crystal structure and related material properties of Ni2H were obtained from the Materials Project database (MP-ID: mp-753890, 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_Ni2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51556109
_cell_length_b   2.51556079
_cell_length_c   4.18370750
_cell_angle_alpha   90.01269625
_cell_angle_beta   89.98729496
_cell_angle_gamma   119.96588187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2H
_chemical_formula_sum   'Ni2 H1'
_cell_volume   22.93563787
_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
  Ni  Ni0  1  0.33316516  0.66683484  0.28869546  1.0
  Ni  Ni1  1  0.66672534  0.33327466  0.77056809  1.0
  H  H2  1  0.00010950  0.99989050  0.02473545  1.0
Get direct link