NiH3

Traditional Materials TRA

MP-ID: mp-973963 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiH3

MP-ID

mp-973963

Elements

Sites

Density

3.8756

g/cm³

Volume

52.89

Å³

Cell a

5.1081

Cell b

5.1081

Cell c

2.3404

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

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 16)

2θ	d (Å)	I	hkl
20.07	4.4238	100.0	(1,0,-1,0)
35.14	2.5541	89.1	(2,-1,-1,0)
40.80	2.2119	16.2	(2,0,-2,0)
43.76	2.0688	67.4	(1,0,-1,1)
54.91	1.6720	3.5	(2,1,-3,0)
54.91	1.6720	7.1	(3,-1,-2,0)
57.31	1.6076	32.1	(2,0,-2,1)
63.04	1.4746	14.4	(3,0,-3,0)
69.03	1.3605	11.1	(2,1,-3,1)
69.03	1.3605	22.2	(3,-1,-2,1)
74.27	1.2770	8.9	(4,-2,-2,0)
77.85	1.2269	2.6	(4,-1,-3,0)
77.85	1.2269	1.3	(4,-3,-1,0)
82.41	1.1702	2.3	(0,0,0,2)
85.91	1.1313	2.0	(1,0,-1,2)
88.39	1.1059	1.4	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.21375

eV/atom

Energy/atom

-5.37301

eV/atom

Energy above Hull

0.2193

eV/atom

Uncorrected Energy

-3.6984

eV/atom

Volume/atom

6.61

Å³

c/a Ratio

0.4582

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 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

0.575

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadeerv aaadoldo aaadvzoo aaaespgz aaafbmgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973963

Reference Citation

The crystal structure and related material properties of NiH3 were obtained from the Materials Project database (MP-ID: mp-973963, 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_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10810775
_cell_length_b   5.10810775
_cell_length_c   2.34043200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni2 H6'
_cell_volume   52.88673693
_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  0.33333300  0.66666700  0.75000000  1.0
  Ni  Ni1  1  0.66666700  0.33333300  0.25000000  1.0
  H  H2  1  0.20955000  0.41910000  0.25000000  1.0
  H  H3  1  0.58090000  0.79045000  0.25000000  1.0
  H  H4  1  0.20955000  0.79045000  0.25000000  1.0
  H  H5  1  0.79045000  0.58090000  0.75000000  1.0
  H  H6  1  0.41910000  0.20955000  0.75000000  1.0
  H  H7  1  0.79045000  0.20955000  0.75000000  1.0

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