Ni3H
Traditional Materials TRAMP-ID: mp-976948 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ni3H
MP-ID
mp-976948
Elements
2
Sites
8
Density
7.7335
g/cm³
Volume
76.05
ų
Cell a
4.9622
Å
Cell b
4.9622
Å
Cell c
3.5663
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.67 | 4.2974 | 6.5 | (1,0,-1,0) |
| 32.63 | 2.7444 | 48.4 | (1,0,-1,1) |
| 36.21 | 2.4811 | 17.3 | (2,-1,-1,0) |
| 42.05 | 2.1487 | 27.8 | (2,0,-2,0) |
| 49.53 | 1.8405 | 100.0 | (2,0,-2,1) |
| 51.23 | 1.7832 | 20.5 | (0,0,0,2) |
| 56.67 | 1.6243 | 2.6 | (2,1,-3,0) |
| 56.67 | 1.6243 | 5.2 | (3,-1,-2,0) |
| 62.87 | 1.4782 | 1.7 | (2,1,-3,1) |
| 62.87 | 1.4782 | 3.4 | (3,-1,-2,1) |
| 64.34 | 1.4480 | 5.9 | (2,-1,-1,2) |
| 65.12 | 1.4325 | 2.2 | (3,0,-3,0) |
| 65.12 | 1.4325 | 1.1 | (3,-3,0,0) |
| 68.36 | 1.3722 | 7.8 | (2,0,-2,2) |
| 68.36 | 1.3722 | 3.9 | (2,-2,0,2) |
| 70.90 | 1.3292 | 1.6 | (3,0,-3,1) |
| 76.84 | 1.2405 | 5.1 | (2,2,-4,0) |
| 76.84 | 1.2405 | 10.2 | (4,-2,-2,0) |
| 79.88 | 1.2008 | 5.3 | (3,-1,-2,2) |
| 84.58 | 1.1458 | 1.8 | (1,0,-1,3) |
| 86.00 | 1.1304 | 2.7 | (4,-1,-3,1) |
| 86.00 | 1.1304 | 1.4 | (4,-3,-1,1) |
| 87.31 | 1.1168 | 1.8 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.50971
eV/atom
Energy/atom
-9.34035
eV/atom
Energy above Hull
0.5153
eV/atom
Uncorrected Energy
-4.6856
eV/atom
Volume/atom
9.51
ų
c/a Ratio
0.7187
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.3842
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.044500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976948
Reference Citation
The crystal structure and related material properties of Ni3H were obtained from the Materials Project database (MP-ID: mp-976948, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ni3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96215947
_cell_length_b 4.96215947
_cell_length_c 3.56633200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3H
_chemical_formula_sum 'Ni6 H2'
_cell_volume 76.04906289
_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
Ni Ni0 1 0.17615600 0.35231100 0.25000000 1.0
Ni Ni1 1 0.64768900 0.82384400 0.25000000 1.0
Ni Ni2 1 0.17615600 0.82384400 0.25000000 1.0
Ni Ni3 1 0.82384400 0.64768900 0.75000000 1.0
Ni Ni4 1 0.35231100 0.17615600 0.75000000 1.0
Ni Ni5 1 0.82384400 0.17615600 0.75000000 1.0
H H6 1 0.33333300 0.66666700 0.75000000 1.0
H H7 1 0.66666700 0.33333300 0.25000000 1.0
