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La6Ce8C

Alexandria ALEX

Alex-ID: agm072126705 · Space group: R-3 (#148)

Basic Information

Formula
La6Ce8C
Alex-ID
agm072126705
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
444.30
ų
Cell a
7.9426
Å
Cell b
7.9426
Å
Cell c
7.9426
Å
α angle
72.65
°
β angle
72.65
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ce8C
La
6.00 · 40.0%
Ce
8.00 · 53.3%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-85.6451
eV
Raw total energy
-85.6451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
34.6258
Total magnetisation
0.8152
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Ce2C3 La Ce

Computed at

2024-10-05 14:15:59.903058

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: agm072126705).

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 agm072126705
data_agm072126705
_cell_length_a     7.94264
_cell_length_b     7.94264
_cell_length_c     7.94264
_cell_angle_alpha  72.64997
_cell_angle_beta   72.64997
_cell_angle_gamma  72.64997
_cell_volume       444.29878
_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 0.83419 0.53597 0.38819 1.00000
  La2 La 0.53597 0.38819 0.83419 1.00000
  La3 La 0.38819 0.83419 0.53597 1.00000
  La4 La 0.16581 0.46403 0.61181 1.00000
  La5 La 0.46403 0.61181 0.16581 1.00000
  La6 La 0.61181 0.16581 0.46403 1.00000
  Ce1 Ce 0.75537 0.75537 0.75537 1.00000
  Ce2 Ce 0.24463 0.24463 0.24463 1.00000
  Ce3 Ce 0.09704 0.68666 0.96616 1.00000
  Ce4 Ce 0.68666 0.96616 0.09704 1.00000
  Ce5 Ce 0.96616 0.09704 0.68666 1.00000
  Ce6 Ce 0.90296 0.31334 0.03384 1.00000
  Ce7 Ce 0.31334 0.03384 0.90296 1.00000
  Ce8 Ce 0.03384 0.90296 0.31334 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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