NiI
Traditional Materials TRAMP-ID: mp-973936 · Space group: P6_3mc (#186)
Basic Information
Formula
NiI
MP-ID
mp-973936
Elements
2
Sites
4
Density
6.2967
g/cm³
Volume
97.89
ų
Cell a
4.0555
Å
Cell b
4.0555
Å
Cell c
6.8725
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.36 | 3.5122 | 30.0 | (1,-1,0,0) |
| 25.36 | 3.5122 | 60.0 | (1,0,-1,0) |
| 25.93 | 3.4363 | 55.6 | (0,0,0,2) |
| 28.54 | 3.1275 | 100.0 | (1,0,-1,1) |
| 36.58 | 2.4562 | 11.1 | (1,-1,0,2) |
| 36.58 | 2.4562 | 22.2 | (1,0,-1,2) |
| 44.69 | 2.0278 | 50.7 | (2,-1,-1,0) |
| 44.69 | 2.0278 | 25.4 | (1,1,-2,0) |
| 47.38 | 1.9188 | 29.5 | (1,-1,0,3) |
| 47.38 | 1.9188 | 59.0 | (1,0,-1,3) |
| 52.08 | 1.7561 | 4.0 | (2,-2,0,0) |
| 52.08 | 1.7561 | 8.0 | (2,0,-2,0) |
| 52.39 | 1.7464 | 30.9 | (2,-1,-1,2) |
| 52.39 | 1.7464 | 15.5 | (1,1,-2,2) |
| 53.32 | 1.7181 | 1.8 | (0,0,0,4) |
| 53.89 | 1.7014 | 5.5 | (2,-2,0,1) |
| 53.89 | 1.7014 | 11.1 | (2,0,-2,1) |
| 59.08 | 1.5637 | 2.7 | (2,-2,0,2) |
| 59.08 | 1.5637 | 5.3 | (2,0,-2,2) |
| 59.94 | 1.5434 | 1.3 | (1,0,-1,4) |
| 67.17 | 1.3937 | 10.0 | (2,-2,0,3) |
| 67.17 | 1.3937 | 20.1 | (2,0,-2,3) |
| 71.00 | 1.3275 | 3.1 | (3,-2,-1,0) |
| 71.00 | 1.3275 | 3.1 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.05308
eV/atom
Energy/atom
-3.70515
eV/atom
Energy above Hull
0.2321
eV/atom
Uncorrected Energy
-3.5157
eV/atom
Volume/atom
24.47
ų
c/a Ratio
1.6946
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8408
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.008590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.554
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973936
Reference Citation
The crystal structure and related material properties of NiI were obtained from the Materials Project database (MP-ID: mp-973936, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05553892
_cell_length_b 4.05553892
_cell_length_c 6.87249200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001506
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiI
_chemical_formula_sum 'Ni2 I2'
_cell_volume 97.89081777
_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 0.66666700 0.33333300 0.86981500 1.0
Ni Ni1 1 0.33333300 0.66666700 0.36981500 1.0
I I2 1 0.66666700 0.33333300 0.50518700 1.0
I I3 1 0.33333300 0.66666700 0.00518700 1.0
