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LaBe2Mo

Alexandria ALEX

Alex-ID: agm002801640 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
LaBe2Mo
Alex-ID
agm002801640
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
153.31
ų
Cell a
4.2561
Å
Cell b
4.2561
Å
Cell c
8.9828
Å
α angle
76.30
°
β angle
76.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBe2Mo
Be
4.00 · 50.0%
Mo
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7856
eV/atom
Formation energy
0.5366
eV/atom
Corrected total energy
-42.1289
eV
Raw total energy
-42.1289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be2Mo La

Computed at

2016-03-17 05:15:31

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: agm002801640).

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 agm002801640
data_agm002801640
_cell_length_a     4.25611
_cell_length_b     4.25611
_cell_length_c     8.98276
_cell_angle_alpha  76.29608
_cell_angle_beta   76.29608
_cell_angle_gamma  90.00000
_cell_volume       153.31415
_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 0.37458 0.12500 0.25000 1.00000
  Be2 Be 0.37542 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.62542 0.75000 1.00000
  Be4 Be 0.87500 0.62458 0.75000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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