Ni3H

Traditional Materials TRA

MP-ID: mp-973895 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ni3H

MP-ID

mp-973895

Elements

Sites

Density

7.7030

g/cm³

Volume

38.18

Å³

Cell a

3.7795

Cell b

3.7795

Cell c

3.7795

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
28.93	3.0859	30.0	(1,1,1)
33.53	2.6725	15.2	(1,1,0)
48.15	1.8897	100.0	(2,1,1)
57.16	1.6116	12.3	(2,2,1)
59.95	1.5430	3.5	(2,2,2)
70.47	1.3363	14.5	(2,2,0)
77.91	1.2262	4.6	(3,2,2)
80.34	1.1952	4.3	(3,2,1)
89.92	1.0910	29.6	(3,3,2)

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Energy Properties

Formation Energy/atom

0.53461

eV/atom

Energy/atom

-9.31546

eV/atom

Energy above Hull

0.5402

eV/atom

Uncorrected Energy

-4.6608

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9709

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025430

μB/Å³

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

Score

0.606

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaaddaoe aaadntbp aaadwnmu aaaetsyx aaafiskb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973895

Reference Citation

The crystal structure and related material properties of Ni3H were obtained from the Materials Project database (MP-ID: mp-973895, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ni3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77947867
_cell_length_b   3.77947867
_cell_length_c   3.77947867
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3H
_chemical_formula_sum   'Ni3 H1'
_cell_volume   38.17514539
_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  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  H  H3  1  0.00000000  0.00000000  0.00000000  1.0

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