NiCl
传统材料 TRAMP-ID: mp-1021674 · Space group: Fm-3m (#225)
Basic Information
Formula
NiCl
MP-ID
mp-1021674
Elements
2
Sites
2
Density
5.1319
g/cm³
Volume
30.46
ų
Cell a
3.5056
Å
Cell b
3.5056
Å
Cell c
3.5056
Å
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
cF
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.25 | 2.8623 | 16.8 | (1,1,1) |
| 36.24 | 2.4788 | 100.0 | (1,1,0) |
| 52.19 | 1.7528 | 64.0 | (2,1,1) |
| 62.09 | 1.4948 | 7.6 | (2,2,1) |
| 65.19 | 1.4312 | 20.5 | (2,2,2) |
| 76.93 | 1.2394 | 9.3 | (2,2,0) |
| 85.35 | 1.1374 | 2.7 | (3,1,1) |
| 88.12 | 1.1086 | 26.5 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.22523
eV/atom
Energy/atom
-4.03957
eV/atom
Energy above Hull
0.5523
eV/atom
Uncorrected Energy
-3.7326
eV/atom
Volume/atom
15.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9999
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.032820
μB/ų
Elastic Properties
KVRH
64.143
GPa
GVRH
104.314
GPa
Young's Modulus E
202.934
GPa
Poisson Ratio ν
-0.027
Pugh Ratio K/G
0.615
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-4.942
Lame λ
-5.400
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021674
Reference Citation
The crystal structure and related material properties of NiCl were obtained from the Materials Project database (MP-ID: mp-1021674, 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_NiCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50560066
_cell_length_b 3.50560066
_cell_length_c 3.50560066
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiCl
_chemical_formula_sum 'Ni1 Cl1'
_cell_volume 30.46297603
_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 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1.0
