Basic Information
Formula
Ni4W
MP-ID
mp-30811
Elements
2
Sites
5
Density
12.2298
g/cm³
Volume
56.84
ų
Cell a
3.5173
Å
Cell b
4.3878
Å
Cell c
4.3878
Å
α Angle
80.76
°
β Angle
66.37
°
γ Angle
66.37
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 22.11 | 4.0199 | 12.3 | (0,1,0) |
| 22.11 | 4.0199 | 12.3 | (0,0,1) |
| 29.87 | 2.9911 | 24.5 | (1,1,1) |
| 31.47 | 2.8425 | 11.0 | (0,1,1) |
| 43.94 | 2.0605 | 100.0 | (1,2,1) |
| 43.94 | 2.0605 | 33.3 | (1,1,-1) |
| 45.11 | 2.0100 | 2.0 | (0,2,0) |
| 45.11 | 2.0100 | 2.0 | (0,0,2) |
| 50.79 | 1.7978 | 43.3 | (0,2,1) |
| 52.00 | 1.7586 | 18.7 | (2,1,1) |
| 55.05 | 1.6683 | 2.3 | (1,2,2) |
| 55.05 | 1.6683 | 2.3 | (1,2,-1) |
| 57.17 | 1.6112 | 2.1 | (2,2,1) |
| 57.17 | 1.6112 | 2.1 | (2,1,0) |
| 62.06 | 1.4955 | 1.7 | (2,2,0) |
| 64.80 | 1.4388 | 2.3 | (1,3,1) |
| 64.80 | 1.4388 | 2.2 | (1,1,3) |
| 64.80 | 1.4388 | 1.5 | (1,1,-2) |
| 65.70 | 1.4213 | 1.4 | (0,2,2) |
| 71.25 | 1.3235 | 1.7 | (2,3,1) |
| 73.82 | 1.2837 | 2.7 | (1,2,3) |
| 73.82 | 1.2837 | 1.1 | (1,2,-2) |
| 74.67 | 1.2712 | 6.5 | (0,3,1) |
| 74.67 | 1.2712 | 6.5 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.05268
eV/atom
Energy/atom
-19.91161
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9116
eV/atom
Volume/atom
11.37
ų
c/a Ratio
1.2475
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
226.168
GPa
GVRH
97.776
GPa
Young's Modulus E
256.382
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.313
Vickers Hardness Est.
7.945
GPa
Ductility
Brittle
Anisotropy
1.013
Lame λ
160.984
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.800
Element Family
3d-TM
Solute Fraction
0.200
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0130
Homogeneous Poisson ν
0.3110
Debye Temperature
418.7
K
Sound Velocity
3,162.7
m/s
Homogeneity
0.3110
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30811
Reference Citation
The crystal structure and related material properties of Ni4W were obtained from the Materials Project database (MP-ID: mp-30811, 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_Ni4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51725513
_cell_length_b 4.38778346
_cell_length_c 4.38778312
_cell_angle_alpha 80.75586713
_cell_angle_beta 66.37172893
_cell_angle_gamma 66.37174002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4W
_chemical_formula_sum 'Ni4 W1'
_cell_volume 56.83838294
_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 0.19892845 0.20157618 0.40056592 1.0
Ni Ni1 1 0.59949437 0.59943408 0.20157618 1.0
Ni Ni2 1 0.40050563 0.40056592 0.79842382 1.0
Ni Ni3 1 0.80107155 0.79842382 0.59943408 1.0
W W4 1 -0.00000000 -0.00000000 0.00000000 1.0
