Navigation

HEAS Data Platform · Materials Science Database

LaCuBiSe3

Alexandria ALEX

Alex-ID: agm005033397 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCuBiSe3
Alex-ID
agm005033397
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
336.10
ų
Cell a
3.9493
Å
Cell b
9.6873
Å
Cell c
8.8153
Å
α angle
94.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCuBiSe3
La
2.00 · 16.7%
Cu
2.00 · 16.7%
Bi
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-0.8433
eV/atom
Corrected total energy
-56.9997
eV
Raw total energy
-56.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4943
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

La2Se3 Cu Bi2Se3

Computed at

2022-07-05 17:57:10.436441

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: agm005033397).

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 agm005033397
data_agm005033397
_cell_length_a     3.94926
_cell_length_b     9.68734
_cell_length_c     8.81535
_cell_angle_alpha  94.74074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.10181
_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 0.25000 0.14946 0.21664 1.00000
  La2 La 0.75000 0.85054 0.78336 1.00000
  Cu1 Cu 0.25000 0.06542 0.57316 1.00000
  Cu2 Cu 0.75000 0.93458 0.42684 1.00000
  Bi1 Bi 0.25000 0.65380 0.17343 1.00000
  Bi2 Bi 0.75000 0.34620 0.82657 1.00000
  Se1 Se 0.75000 0.91460 0.14530 1.00000
  Se2 Se 0.25000 0.08540 0.85470 1.00000
  Se3 Se 0.25000 0.80456 0.51883 1.00000
  Se4 Se 0.75000 0.19544 0.48117 1.00000
  Se5 Se 0.75000 0.38131 0.13446 1.00000
  Se6 Se 0.25000 0.61869 0.86554 1.00000
Get direct link