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Be3B2Mo

Alexandria ALEX

Alex-ID: agm005807732 · Space group: C2/m (#12)

Basic Information

Formula
Be3B2Mo
Alex-ID
agm005807732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.61
ų
Cell a
3.1687
Å
Cell b
6.0411
Å
Cell c
6.0261
Å
α angle
115.52
°
β angle
90.00
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3B2Mo
Be
6.00 · 50.0%
B
4.00 · 33.3%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-72.7009
eV
Raw total energy
-72.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.3339
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Be12Mo BeB2 B2Mo

Computed at

2023-08-07 05:32:13.940495

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807732).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005807732
data_agm005807732
_cell_length_a     3.16874
_cell_length_b     6.04107
_cell_length_c     6.02615
_cell_angle_alpha  115.52272
_cell_angle_beta   90.00001
_cell_angle_gamma  105.20455
_cell_volume       99.60561
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.31966 0.63931 0.54842 1.00000
  Be2 Be 0.96170 0.92341 0.64297 1.00000
  Be3 Be 0.60679 0.21358 0.72581 1.00000
  Be4 Be 0.39321 0.78642 0.27419 1.00000
  Be5 Be 0.03830 0.07659 0.35703 1.00000
  Be6 Be 0.68034 0.36069 0.45158 1.00000
  B1 B 0.48190 0.96380 0.84766 1.00000
  B2 B 0.51810 0.03620 0.15234 1.00000
  B3 B 0.81210 0.62420 0.30556 1.00000
  B4 B 0.18790 0.37580 0.69444 1.00000
  Mo1 Mo 0.84459 0.68918 0.91534 1.00000
  Mo2 Mo 0.15541 0.31082 0.08466 1.00000
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