Be3Ni
传统材料 TRAMP-ID: mp-984315 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Be3Ni
MP-ID
mp-984315
Elements
2
Sites
8
Density
4.2485
g/cm³
Volume
67.01
ų
Cell a
4.5819
Å
Cell b
4.5819
Å
Cell c
3.6859
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.41 | 3.9681 | 22.3 | (1,0,-1,0) |
| 22.41 | 3.9681 | 44.6 | (1,-1,0,0) |
| 33.17 | 2.7006 | 50.0 | (1,0,-1,1) |
| 33.17 | 2.7006 | 100.0 | (1,-1,0,1) |
| 39.33 | 2.2910 | 41.6 | (2,-1,-1,0) |
| 39.33 | 2.2910 | 20.8 | (1,-2,1,0) |
| 45.73 | 1.9840 | 6.4 | (2,0,-2,0) |
| 45.73 | 1.9840 | 12.9 | (2,-2,0,0) |
| 49.46 | 1.8430 | 20.1 | (0,0,0,2) |
| 52.37 | 1.7470 | 25.2 | (2,0,-2,1) |
| 52.37 | 1.7470 | 50.3 | (2,-2,0,1) |
| 54.93 | 1.6715 | 3.7 | (1,0,-1,2) |
| 54.93 | 1.6715 | 7.4 | (1,-1,0,2) |
| 61.86 | 1.4998 | 1.2 | (3,-1,-2,0) |
| 61.86 | 1.4998 | 1.2 | (2,1,-3,0) |
| 61.86 | 1.4998 | 2.5 | (3,-2,-1,0) |
| 61.86 | 1.4998 | 2.5 | (2,-3,1,0) |
| 64.94 | 1.4360 | 17.0 | (2,-1,-1,2) |
| 64.94 | 1.4360 | 8.5 | (1,-2,1,2) |
| 67.41 | 1.3892 | 11.2 | (3,-1,-2,1) |
| 67.41 | 1.3892 | 11.2 | (3,-2,-1,1) |
| 67.41 | 1.3892 | 11.2 | (2,-3,1,1) |
| 69.63 | 1.3503 | 3.4 | (2,0,-2,2) |
| 69.63 | 1.3503 | 6.8 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-0.27828
eV/atom
Energy/atom
-4.52787
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-6.5303
eV/atom
Volume/atom
8.38
ų
c/a Ratio
0.8045
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.718
Family
Binary Alloy
Matrix Element
Be · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984315
Reference Citation
The crystal structure and related material properties of Be3Ni were obtained from the Materials Project database (MP-ID: mp-984315, 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_Be3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58192828
_cell_length_b 4.58191197
_cell_length_c 3.68591688
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99988589
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Ni
_chemical_formula_sum 'Be6 Ni2'
_cell_volume 67.01494975
_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
Be Be0 1 0.83313998 0.16686302 0.75000100 1.0
Be Be1 1 0.33372405 0.16686202 0.75000100 1.0
Be Be2 1 0.83313998 0.66627595 0.75000100 1.0
Be Be3 1 0.16686102 0.83313898 0.24999900 1.0
Be Be4 1 0.66627695 0.83313998 0.24999900 1.0
Be Be5 1 0.16686202 0.33372505 0.24999900 1.0
Ni Ni6 1 0.66666700 0.33333400 0.24999900 1.0
Ni Ni7 1 0.33333400 0.66666800 0.75000100 1.0
