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BeMo2

Alexandria ALEX

Alex-ID: agm005451786 · Space group: C2/m (#12)

Basic Information

Formula
BeMo2
Alex-ID
agm005451786
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.67
ų
Cell a
4.7218
Å
Cell b
4.7218
Å
Cell c
7.6132
Å
α angle
65.91
°
β angle
65.91
°
γ angle
32.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeMo2
Be
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3298
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-49.7936
eV
Raw total energy
-49.7936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.1561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Be2Mo Mo

Computed at

2023-03-19 05:39:59.582501

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: agm005451786).

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 agm005451786
data_agm005451786
_cell_length_a     4.72179
_cell_length_b     4.72179
_cell_length_c     7.61324
_cell_angle_alpha  65.91067
_cell_angle_beta   65.91067
_cell_angle_gamma  32.10674
_cell_volume       81.67485
_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 0.30068 0.30068 0.58005 1.00000
  Be2 Be 0.69932 0.69932 0.41995 1.00000
  Mo1 Mo 0.01692 0.01692 0.29718 1.00000
  Mo2 Mo 0.66121 0.66121 0.89834 1.00000
  Mo3 Mo 0.33879 0.33879 0.10166 1.00000
  Mo4 Mo 0.98308 0.98308 0.70282 1.00000
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