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La3BiAs2

Alexandria ALEX

Alex-ID: agm005759190 · Space group: Cmcm (#63)

Basic Information

Formula
La3BiAs2
Alex-ID
agm005759190
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.86
ų
Cell a
4.9877
Å
Cell b
7.7877
Å
Cell c
10.5947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3BiAs2
La
6.00 · 50.0%
Bi
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
-1.0696
eV/atom
Corrected total energy
-68.7599
eV
Raw total energy
-68.7599
eV

Electronic Structure

Indirect band gap
0.0757
eV
Direct band gap
0.0769
eV
DOS at Fermi level
1.5262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

LaBi LaAs

Computed at

2023-08-26 18:12:35.483637

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: agm005759190).

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 agm005759190
data_agm005759190
_cell_length_a     4.98773
_cell_length_b     7.78770
_cell_length_c     10.59474
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  108.67691
_cell_volume       389.85912
_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 0.62121 0.24242 0.05744 1.00000
  La2 La 0.09999 0.19999 0.75000 1.00000
  La3 La 0.62121 0.24242 0.44256 1.00000
  La4 La 0.90001 0.80001 0.25000 1.00000
  La5 La 0.37879 0.75758 0.94256 1.00000
  La6 La 0.37879 0.75758 0.55744 1.00000
  Bi1 Bi 0.22825 0.45650 0.25000 1.00000
  Bi2 Bi 0.77175 0.54350 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.48746 0.97491 0.25000 1.00000
  As4 As 0.51254 0.02509 0.75000 1.00000
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