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BeMo

Alexandria ALEX

Alex-ID: agm004450451 · Space group: Pm-3n (#223)

Basic Information

Formula
BeMo
Alex-ID
agm004450451
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
241.91
ų
Cell a
6.2309
Å
Cell b
6.2309
Å
Cell c
6.2309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeMo
Be
6.00 · 50.0%
Mo
6.00 · 50.0%

Energy & Stability

Energy above hull
2.3162
eV/atom
Formation energy
2.0672
eV/atom
Corrected total energy
-62.5375
eV
Raw total energy
-62.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2602
Total magnetisation
1.1767
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Be2Mo Mo

Computed at

2022-05-29 13:42:09.036289

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: agm004450451).

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 agm004450451
data_agm004450451
_cell_length_a     6.23095
_cell_length_b     6.23095
_cell_length_c     6.23095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.91467
_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 0.25000 0.50000 0.00000 1.00000
  Be2 Be 0.75000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.25000 1.00000
  Be4 Be 0.50000 0.00000 0.75000 1.00000
  Be5 Be 0.00000 0.25000 0.50000 1.00000
  Be6 Be 0.00000 0.75000 0.50000 1.00000
  Mo1 Mo 0.25000 0.00000 0.50000 1.00000
  Mo2 Mo 0.75000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.25000 1.00000
  Mo4 Mo 0.00000 0.50000 0.75000 1.00000
  Mo5 Mo 0.50000 0.25000 0.00000 1.00000
  Mo6 Mo 0.50000 0.75000 0.00000 1.00000
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