Basic Information
Formula
NiHO2
MP-ID
mp-999337
Elements
3
Sites
4
Density
4.3291
g/cm³
Volume
35.17
ų
Cell a
2.9787
Å
Cell b
2.9784
Å
Cell c
4.5793
Å
α Angle
90.05
°
β Angle
89.96
°
γ Angle
120.03
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.38 | 4.5793 | 100.0 | (0,0,0,1) |
| 34.77 | 2.5799 | 10.4 | (1,-1,0,0) |
| 34.79 | 2.5789 | 10.3 | (1,0,-1,0) |
| 34.79 | 2.5787 | 10.3 | (0,1,-1,0) |
| 39.35 | 2.2896 | 4.2 | (0,0,0,2) |
| 40.10 | 2.2486 | 24.6 | (1,-1,0,1) |
| 40.12 | 2.2476 | 3.7 | (0,1,-1,-1) |
| 40.12 | 2.2474 | 3.7 | (1,0,-1,1) |
| 40.13 | 2.2468 | 24.6 | (1,0,-1,-1) |
| 40.13 | 2.2468 | 3.7 | (1,-1,0,-1) |
| 40.14 | 2.2463 | 24.5 | (0,1,-1,1) |
| 53.48 | 1.7133 | 9.4 | (1,-1,0,2) |
| 53.50 | 1.7127 | 5.9 | (0,1,-1,-2) |
| 53.51 | 1.7124 | 5.9 | (1,0,-1,2) |
| 53.53 | 1.7120 | 9.4 | (1,0,-1,-2) |
| 53.54 | 1.7116 | 5.9 | (1,-1,0,-2) |
| 53.54 | 1.7115 | 9.3 | (0,1,-1,2) |
| 60.67 | 1.5264 | 2.0 | (0,0,0,3) |
| 62.35 | 1.4894 | 6.5 | (2,-1,-1,0) |
| 62.35 | 1.4892 | 6.5 | (1,-2,1,0) |
| 62.38 | 1.4887 | 6.5 | (1,1,-2,0) |
| 65.94 | 1.4166 | 3.0 | (2,-1,-1,1) |
| 65.94 | 1.4166 | 3.0 | (1,-2,1,1) |
| 65.97 | 1.4160 | 3.0 | (2,-1,-1,-1) |
Energy Properties
Formation Energy/atom
-1.00222
eV/atom
Energy/atom
-5.77003
eV/atom
Energy above Hull
0.0884
eV/atom
Uncorrected Energy
-4.7913
eV/atom
Volume/atom
8.79
ų
c/a Ratio
1.5373
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0005
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.028450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.410
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999337
Reference Citation
The crystal structure and related material properties of NiHO2 were obtained from the Materials Project database (MP-ID: mp-999337, 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_NiHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97871042
_cell_length_b 2.97840806
_cell_length_c 4.57924958
_cell_angle_alpha 90.05456265
_cell_angle_beta 89.95865949
_cell_angle_gamma 120.02676855
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiHO2
_chemical_formula_sum 'Ni1 H1 O2'
_cell_volume 35.17385803
_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 0.99995700 0.00000000 0.00710100 1.0
H H1 1 0.33353100 0.66663300 0.44356300 1.0
O O2 1 0.66661000 0.33341600 0.79053200 1.0
O O3 1 0.33330200 0.66665200 0.22883400 1.0
