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LaTe4Mo

Alexandria ALEX

Alex-ID: agm005476084 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
LaTe4Mo
Alex-ID
agm005476084
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
181.90
ų
Cell a
6.3599
Å
Cell b
6.3599
Å
Cell c
6.3599
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTe4Mo
La
1.00 · 16.7%
Te
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3435
eV/atom
Formation energy
0.4996
eV/atom
Corrected total energy
-25.3274
eV
Raw total energy
-25.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.4973
Total magnetisation
5.1411
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La2Te5 Te2Mo La10Te19

Computed at

2023-03-21 15:26:38.257262

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: agm005476084).

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 agm005476084
data_agm005476084
_cell_length_a     6.35988
_cell_length_b     6.35988
_cell_length_c     6.35988
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       181.89930
_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
  La1 La 0.75000 0.75000 0.75000 1.00000
  Te1 Te 0.87565 0.37478 0.37478 1.00000
  Te2 Te 0.37478 0.37478 0.87565 1.00000
  Te3 Te 0.37478 0.87565 0.37478 1.00000
  Te4 Te 0.37478 0.37478 0.37478 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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