BeNi
传统材料 TRAMP-ID: mp-1033 · Space group: Pm-3m (#221)
Basic Information
Formula
BeNi
MP-ID
mp-1033
Elements
2
Sites
2
Density
6.4936
g/cm³
Volume
17.31
ų
Cell a
2.5870
Å
Cell b
2.5870
Å
Cell c
2.5870
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.67 | 2.5870 | 100.0 | (1,0,0) |
| 49.85 | 1.8293 | 97.9 | (1,1,0) |
| 62.15 | 1.4936 | 22.1 | (1,1,1) |
| 73.17 | 1.2935 | 14.4 | (2,0,0) |
| 83.57 | 1.1569 | 26.3 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.46828
eV/atom
Energy/atom
-5.22806
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.6213
eV/atom
Volume/atom
8.66
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
182.847
GPa
GVRH
9.535
GPa
Young's Modulus E
28.116
GPa
Poisson Ratio ν
0.474
Pugh Ratio K/G
19.176
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-11.592
Lame λ
176.490
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Be · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1033
Reference Citation
The crystal structure and related material properties of BeNi were obtained from the Materials Project database (MP-ID: mp-1033, 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_BeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58699959
_cell_length_b 2.58699959
_cell_length_c 2.58699959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNi
_chemical_formula_sum 'Be1 Ni1'
_cell_volume 17.31366777
_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
Be Be0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
