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La3CeC2

Alexandria ALEX

Alex-ID: agm005692047 · Space group: C2/m (#12)

Basic Information

Formula
La3CeC2
Alex-ID
agm005692047
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.65
ų
Cell a
3.6732
Å
Cell b
8.9697
Å
Cell c
10.2027
Å
α angle
92.24
°
β angle
79.63
°
γ angle
78.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeC2
La
6.00 · 50.0%
Ce
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-79.7269
eV
Raw total energy
-79.7269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.5905
Total magnetisation
1.6035
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

La2C Ce2C3 La

Computed at

2023-08-07 10:06:47.785395

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: agm005692047).

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 agm005692047
data_agm005692047
_cell_length_a     3.67322
_cell_length_b     8.96969
_cell_length_c     10.20271
_cell_angle_alpha  92.23711
_cell_angle_beta   79.62953
_cell_angle_gamma  78.18470
_cell_volume       322.65152
_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 0.05822 0.08376 0.79980 1.00000
  La2 La 0.94178 0.91624 0.20020 1.00000
  La3 La 0.69558 0.65982 0.94902 1.00000
  La4 La 0.30442 0.34018 0.05098 1.00000
  La5 La 0.80963 0.83395 0.54678 1.00000
  La6 La 0.19037 0.16605 0.45322 1.00000
  Ce1 Ce 0.44543 0.40408 0.70505 1.00000
  Ce2 Ce 0.55457 0.59592 0.29495 1.00000
  C1 C 0.87994 0.37514 0.86497 1.00000
  C2 C 0.12006 0.62486 0.13503 1.00000
  C3 C 0.62044 0.13107 0.62805 1.00000
  C4 C 0.37956 0.86893 0.37195 1.00000
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