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La21Fe8Bi7C12

Alexandria ALEX

Alex-ID: agm005279586 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La21Fe8Bi7C12
Alex-ID
agm005279586
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,133.59
ų
Cell a
11.7037
Å
Cell b
11.7037
Å
Cell c
11.7037
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La21Fe8Bi7C12
La
21.00 · 43.8%
Fe
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5371
eV/atom
Corrected total energy
-334.8141
eV
Raw total energy
-334.8141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
29.3424
Total magnetisation
-1.4107
μB

Additional Information

Prototype ID

A7B8C12D21_0_spg225

Decomposition

La21Fe8Bi7C12

Computed at

2023-04-28 07:13:56.785624

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: agm005279586).

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 agm005279586
data_agm005279586
_cell_length_a     11.70371
_cell_length_b     11.70371
_cell_length_c     11.70371
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1133.58876
_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 0.15668 0.84332 0.50000 1.00000
  La2 La 0.84332 0.50000 0.50000 1.00000
  La3 La 0.13765 0.58704 0.13765 1.00000
  La4 La 0.15668 0.50000 0.50000 1.00000
  La5 La 0.50000 0.84332 0.15668 1.00000
  La6 La 0.41296 0.86235 0.86235 1.00000
  La7 La 0.13765 0.13765 0.13765 1.00000
  La8 La 0.84332 0.50000 0.15668 1.00000
  La9 La 0.84332 0.15668 0.50000 1.00000
  La10 La 0.86235 0.86235 0.41296 1.00000
  La11 La 0.50000 0.84332 0.50000 1.00000
  La12 La 0.86235 0.86235 0.86235 1.00000
  La13 La 0.50000 0.50000 0.15668 1.00000
  La14 La 0.50000 0.15668 0.50000 1.00000
  La15 La 0.58704 0.13765 0.13765 1.00000
  La16 La 0.86235 0.41296 0.86235 1.00000
  La17 La 0.50000 0.50000 0.84332 1.00000
  La18 La 0.50000 0.15668 0.84332 1.00000
  La19 La 0.13765 0.13765 0.58704 1.00000
  La20 La 0.15668 0.50000 0.84332 1.00000
  La21 La 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.69637 0.69637 0.69637 1.00000
  Fe2 Fe 0.30363 0.30363 0.30363 1.00000
  Fe3 Fe 0.69637 0.91088 0.69637 1.00000
  Fe4 Fe 0.08912 0.30363 0.30363 1.00000
  Fe5 Fe 0.91088 0.69637 0.69637 1.00000
  Fe6 Fe 0.30363 0.30363 0.08912 1.00000
  Fe7 Fe 0.30363 0.08912 0.30363 1.00000
  Fe8 Fe 0.69637 0.69637 0.91088 1.00000
  Bi1 Bi 0.20945 0.20945 0.79055 1.00000
  Bi2 Bi 0.79055 0.20945 0.79055 1.00000
  Bi3 Bi 0.20945 0.79055 0.79055 1.00000
  Bi4 Bi 0.79055 0.20945 0.20945 1.00000
  Bi5 Bi 0.50000 0.50000 0.50000 1.00000
  Bi6 Bi 0.20945 0.79055 0.20945 1.00000
  Bi7 Bi 0.79055 0.79055 0.20945 1.00000
  C1 C 0.60901 0.60901 0.89099 1.00000
  C2 C 0.89099 0.60901 0.89099 1.00000
  C3 C 0.39099 0.10901 0.10901 1.00000
  C4 C 0.60901 0.89099 0.89099 1.00000
  C5 C 0.10901 0.10901 0.39099 1.00000
  C6 C 0.10901 0.39099 0.39099 1.00000
  C7 C 0.39099 0.39099 0.10901 1.00000
  C8 C 0.39099 0.10901 0.39099 1.00000
  C9 C 0.89099 0.60901 0.60901 1.00000
  C10 C 0.10901 0.39099 0.10901 1.00000
  C11 C 0.89099 0.89099 0.60901 1.00000
  C12 C 0.60901 0.89099 0.60901 1.00000
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