Basic Information
Formula
Ni
MP-ID
mp-10257
Elements
1
Sites
2
Density
9.2217
g/cm³
Volume
21.14
ų
Cell a
2.4480
Å
Cell b
2.4480
Å
Cell c
4.0728
Å
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
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 42.65 | 2.1201 | 24.6 | (1,0,-1,0) |
| 44.49 | 2.0364 | 28.9 | (0,0,0,2) |
| 48.40 | 1.8805 | 100.0 | (1,0,-1,1) |
| 63.33 | 1.4686 | 9.3 | (1,0,-1,2) |
| 63.33 | 1.4686 | 4.6 | (0,1,-1,2) |
| 78.08 | 1.2240 | 4.8 | (2,-1,-1,0) |
| 78.08 | 1.2240 | 9.6 | (1,1,-2,0) |
| 84.80 | 1.1433 | 11.6 | (1,0,-1,3) |
| 84.80 | 1.1433 | 5.8 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
0.04584
eV/atom
Energy/atom
-11.93588
eV/atom
Energy above Hull
0.0458
eV/atom
Uncorrected Energy
-11.9359
eV/atom
Volume/atom
10.57
ų
c/a Ratio
1.6637
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5130
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.071580
μB/ų
Elastic Properties
KVRH
197.345
GPa
GVRH
80.204
GPa
Young's Modulus E
211.905
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.461
Vickers Hardness Est.
6.067
GPa
Ductility
Brittle
Anisotropy
0.500
Lame λ
143.876
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 1.000
Element Family
3d-TM
Solute Fraction
0.000
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5000
Homogeneous Poisson ν
0.3210
Debye Temperature
448.0
K
Sound Velocity
3,303.0
m/s
Homogeneity
0.3210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10257
Reference Citation
The crystal structure and related material properties of Ni were obtained from the Materials Project database (MP-ID: mp-10257, 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_Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44802298
_cell_length_b 2.44802282
_cell_length_c 4.07280757
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni
_chemical_formula_sum Ni2
_cell_volume 21.13758975
_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 0.25000000 1.0
Ni Ni1 1 0.66666700 0.33333300 0.75000000 1.0
