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La2SbTe

Alexandria ALEX

Alex-ID: agm003614031 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La2SbTe
Alex-ID
agm003614031
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
276.34
ų
Cell a
4.6111
Å
Cell b
6.5099
Å
Cell c
9.2059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SbTe
La
4.00 · 50.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.4755
eV/atom
Corrected total energy
-46.0419
eV
Raw total energy
-46.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.2262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_82_spg59

Decomposition

La2SbTe

Computed at

2022-04-15 00:18:30.073825

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: agm003614031).

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 agm003614031
data_agm003614031
_cell_length_a     4.61110
_cell_length_b     6.50993
_cell_length_c     9.20586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.34076
_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 0.00000 0.00000 0.86852 1.00000
  La2 La 0.00000 0.00000 0.38096 1.00000
  La3 La 0.50000 0.50000 0.61904 1.00000
  La4 La 0.50000 0.50000 0.13148 1.00000
  Sb1 Sb 0.50000 0.00000 0.62658 1.00000
  Sb2 Sb 0.00000 0.50000 0.37342 1.00000
  Te1 Te 0.00000 0.50000 0.87607 1.00000
  Te2 Te 0.50000 0.00000 0.12393 1.00000
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