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Be13Mo

Alexandria ALEX

Alex-ID: agm005282534 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Be13Mo
Alex-ID
agm005282534
Elements
2
Sites
56
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
624.05
ų
Cell a
9.5921
Å
Cell b
9.5921
Å
Cell c
9.5921
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be13Mo
Be
52.00 · 92.9%
Mo
4.00 · 7.1%

Energy & Stability

Energy above hull
0.9318
eV/atom
Formation energy
0.8030
eV/atom
Corrected total energy
-192.1172
eV
Raw total energy
-192.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5460
Total magnetisation
1.8398
μB

Additional Information

Prototype ID

AB13_3_spg227

Decomposition

Be12Mo Be

Computed at

2024-10-03 22:32:24

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: agm005282534).

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 agm005282534
data_agm005282534
_cell_length_a     9.59206
_cell_length_b     9.59206
_cell_length_c     9.59206
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       624.05237
_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 0.49579 0.49579 0.25939 1.00000
  Be2 Be 0.74904 0.25939 0.49579 1.00000
  Be3 Be 0.25939 0.74904 0.49579 1.00000
  Be4 Be 0.49579 0.25939 0.49579 1.00000
  Be5 Be 0.00096 0.25421 0.49061 1.00000
  Be6 Be 0.25421 0.25421 0.49061 1.00000
  Be7 Be 0.49579 0.49579 0.74904 1.00000
  Be8 Be 0.25939 0.49579 0.74904 1.00000
  Be9 Be 0.25421 0.49061 0.25421 1.00000
  Be10 Be 0.00096 0.49061 0.25421 1.00000
  Be11 Be 0.74904 0.49579 0.25939 1.00000
  Be12 Be 0.25421 0.00096 0.25421 1.00000
  Be13 Be 0.49061 0.00096 0.25421 1.00000
  Be14 Be 0.49579 0.74904 0.49579 1.00000
  Be15 Be 0.49061 0.25421 0.00096 1.00000
  Be16 Be 0.25421 0.25421 0.00096 1.00000
  Be17 Be 0.25939 0.49579 0.49579 1.00000
  Be18 Be 0.49579 0.25939 0.74904 1.00000
  Be19 Be 0.74904 0.49579 0.49579 1.00000
  Be20 Be 0.49579 0.74904 0.25939 1.00000
  Be21 Be 0.25421 0.49061 0.00096 1.00000
  Be22 Be 0.49061 0.25421 0.25421 1.00000
  Be23 Be 0.25421 0.00096 0.49061 1.00000
  Be24 Be 0.00096 0.25421 0.25421 1.00000
  Be25 Be 0.50000 0.50000 0.50000 1.00000
  Be26 Be 0.25000 0.25000 0.25000 1.00000
  Be27 Be 0.00000 0.00000 0.00000 1.00000
  Be28 Be 0.75000 0.75000 0.75000 1.00000
  Be29 Be 0.14364 0.75126 0.75126 1.00000
  Be30 Be 0.35384 0.75126 0.75126 1.00000
  Be31 Be 0.75126 0.35384 0.14364 1.00000
  Be32 Be 0.75126 0.75126 0.14364 1.00000
  Be33 Be 0.39616 0.99874 0.99874 1.00000
  Be34 Be 0.60636 0.99874 0.99874 1.00000
  Be35 Be 0.75126 0.14364 0.35384 1.00000
  Be36 Be 0.75126 0.75126 0.35384 1.00000
  Be37 Be 0.35384 0.14364 0.75126 1.00000
  Be38 Be 0.99874 0.39616 0.60636 1.00000
  Be39 Be 0.14364 0.35384 0.75126 1.00000
  Be40 Be 0.99874 0.60636 0.39616 1.00000
  Be41 Be 0.75126 0.14364 0.75126 1.00000
  Be42 Be 0.39616 0.99874 0.60636 1.00000
  Be43 Be 0.99874 0.99874 0.60636 1.00000
  Be44 Be 0.14364 0.75126 0.35384 1.00000
  Be45 Be 0.99874 0.60636 0.99874 1.00000
  Be46 Be 0.39616 0.60636 0.99874 1.00000
  Be47 Be 0.35384 0.75126 0.14364 1.00000
  Be48 Be 0.99874 0.39616 0.99874 1.00000
  Be49 Be 0.60636 0.39616 0.99874 1.00000
  Be50 Be 0.75126 0.35384 0.75126 1.00000
  Be51 Be 0.60636 0.99874 0.39616 1.00000
  Be52 Be 0.99874 0.99874 0.39616 1.00000
  Mo1 Mo 0.87500 0.87500 0.87500 1.00000
  Mo2 Mo 0.37500 0.87500 0.87500 1.00000
  Mo3 Mo 0.87500 0.37500 0.87500 1.00000
  Mo4 Mo 0.87500 0.87500 0.37500 1.00000
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