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La4BiSbTe2

Alexandria ALEX

Alex-ID: agm044507417 · Space group: Imma (#74)

Basic Information

Formula
La4BiSbTe2
Alex-ID
agm044507417
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
560.45
ų
Cell a
9.2550
Å
Cell b
9.2550
Å
Cell c
9.2550
Å
α angle
119.94
°
β angle
120.08
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4BiSbTe2
La
8.00 · 50.0%
Bi
2.00 · 12.5%
Sb
2.00 · 12.5%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4085
eV/atom
Corrected total energy
-90.5289
eV
Raw total energy
-90.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.1290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

La8Bi3SbTe4 La2SbTe

Computed at

2024-12-06 04:32:12

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: agm044507417).

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 agm044507417
data_agm044507417
_cell_length_a     9.25496
_cell_length_b     9.25496
_cell_length_c     9.25496
_cell_angle_alpha  119.94276
_cell_angle_beta   120.08003
_cell_angle_gamma  89.98031
_cell_volume       560.44563
_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 0.75004 0.74451 0.49447 1.00000
  La2 La 0.75004 0.25558 0.00553 1.00000
  La3 La 0.24996 0.74442 0.99447 1.00000
  La4 La 0.24996 0.25549 0.50553 1.00000
  La5 La 0.74728 0.74714 0.00014 1.00000
  La6 La 0.24700 0.74714 0.49986 1.00000
  La7 La 0.75300 0.25286 0.50014 1.00000
  La8 La 0.25272 0.25286 0.99986 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
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