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BeAlMo2

Alexandria ALEX

Alex-ID: agm002801093 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BeAlMo2
Alex-ID
agm002801093
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.07
ų
Cell a
3.6649
Å
Cell b
3.6649
Å
Cell c
9.5220
Å
α angle
78.90
°
β angle
78.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlMo2
Be
2.00 · 25.0%
Mo
4.00 · 50.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7568
eV/atom
Formation energy
0.4578
eV/atom
Corrected total energy
-54.6059
eV
Raw total energy
-54.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

AlMo3 Al8Mo3 Be2Mo

Computed at

2017-01-02 10:09:36

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: agm002801093).

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 agm002801093
data_agm002801093
_cell_length_a     3.66493
_cell_length_b     3.66493
_cell_length_c     9.52200
_cell_angle_alpha  78.90448
_cell_angle_beta   78.90448
_cell_angle_gamma  90.00000
_cell_volume       123.06876
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.61906 0.12500 0.25000 1.00000
  Mo2 Mo 0.13094 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.38094 0.75000 1.00000
  Mo4 Mo 0.87500 0.86906 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
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