BeB2
传统材料 TRAMP-ID: mp-1009823 · Space group: P6/mmm (#191)
Basic Information
Formula
BeB2
MP-ID
mp-1009823
Elements
2
Sites
3
Density
2.3784
g/cm³
Volume
21.39
ų
Cell a
2.9297
Å
Cell b
2.9297
Å
Cell c
2.8773
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.08 | 2.8773 | 58.6 | (0,0,0,1) |
| 35.38 | 2.5372 | 1.3 | (1,-1,0,0) |
| 35.38 | 2.5372 | 2.7 | (1,0,-1,0) |
| 47.80 | 1.9030 | 50.0 | (1,-1,0,1) |
| 47.80 | 1.9030 | 100.0 | (1,0,-1,1) |
| 63.51 | 1.4649 | 46.3 | (2,-1,-1,0) |
| 63.51 | 1.4649 | 23.2 | (1,1,-2,0) |
| 64.80 | 1.4387 | 21.8 | (0,0,0,2) |
| 72.39 | 1.3054 | 9.0 | (2,-1,-1,1) |
| 72.39 | 1.3054 | 4.5 | (1,1,-2,1) |
| 83.23 | 1.1608 | 10.0 | (2,-2,0,1) |
| 83.23 | 1.1608 | 20.0 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
0.12023
eV/atom
Energy/atom
-5.57917
eV/atom
Energy above Hull
0.1272
eV/atom
Uncorrected Energy
-5.5792
eV/atom
Volume/atom
7.13
ų
c/a Ratio
0.9821
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
191.338
GPa
GVRH
52.725
GPa
Young's Modulus E
144.868
GPa
Poisson Ratio ν
0.374
Pugh Ratio K/G
3.629
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-26.763
Lame λ
156.188
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.618
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009823
Reference Citation
The crystal structure and related material properties of BeB2 were obtained from the Materials Project database (MP-ID: mp-1009823, 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_BeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92969090
_cell_length_b 2.92969090
_cell_length_c 2.87733500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002024
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeB2
_chemical_formula_sum 'Be1 B2'
_cell_volume 21.38772418
_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
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
