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La8C3O4

Alexandria ALEX

Alex-ID: agm005705078 · Space group: R-3m (#166)

Basic Information

Formula
La8C3O4
Alex-ID
agm005705078
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.64
ų
Cell a
7.4308
Å
Cell b
7.4308
Å
Cell c
7.8374
Å
α angle
61.70
°
β angle
61.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8C3O4
La
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-1.6738
eV/atom
Corrected total energy
-112.0311
eV
Raw total energy
-109.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.2053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

La2C LaC La2O3

Computed at

2023-06-29 18:00:17.332468

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: agm005705078).

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 agm005705078
data_agm005705078
_cell_length_a     7.43078
_cell_length_b     7.43078
_cell_length_c     7.83743
_cell_angle_alpha  61.70196
_cell_angle_beta   61.70196
_cell_angle_gamma  59.99999
_cell_volume       313.64151
_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 0.24147 0.24147 0.27559 1.00000
  La2 La 0.24433 0.74407 0.26753 1.00000
  La3 La 0.74407 0.74407 0.26753 1.00000
  La4 La 0.74407 0.24433 0.26753 1.00000
  La5 La 0.75853 0.75853 0.72441 1.00000
  La6 La 0.75567 0.25593 0.73247 1.00000
  La7 La 0.25593 0.25593 0.73247 1.00000
  La8 La 0.25593 0.75567 0.73247 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.36002 0.36002 0.91995 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.63998 0.63998 0.08005 1.00000
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