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La(Th2C)4

Alexandria ALEX

Alex-ID: agm097299703 · Space group: P1 (#1)

Basic Information

Formula
La(Th2C)4
Alex-ID
agm097299703
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.11
ų
Cell a
3.6454
Å
Cell b
9.9158
Å
Cell c
11.0787
Å
α angle
55.97
°
β angle
99.42
°
γ angle
100.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Th2C)4
La
1.00 · 7.7%
Th
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-102.6314
eV
Raw total energy
-102.6314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1546_spg8

Decomposition

LaTh4 Th3C2 La

Computed at

2025-06-20 21:13:34

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: agm097299703).

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 agm097299703
data_agm097299703
_cell_length_a     3.64535
_cell_length_b     9.91583
_cell_length_c     11.07866
_cell_angle_alpha  55.96931
_cell_angle_beta   99.41661
_cell_angle_gamma  100.83838
_cell_volume       325.11431
_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 0.90782 0.02460 0.97207 1.00000
  Th1 Th 0.58463 0.92568 0.39271 1.00000
  Th2 Th 0.76713 0.65965 0.01622 1.00000
  Th3 Th 0.11070 0.64211 0.73196 1.00000
  Th4 Th 0.43100 0.36318 0.65325 1.00000
  Th5 Th 0.91549 0.63341 0.33857 1.00000
  Th6 Th 0.24454 0.31149 0.32876 1.00000
  Th7 Th 0.58013 0.30052 0.02067 1.00000
  Th8 Th 0.76328 0.01897 0.66138 1.00000
  C1 C 0.00567 0.32869 0.84127 1.00000
  C2 C 0.18137 0.48188 0.03233 1.00000
  C3 C 0.83437 0.32723 0.49277 1.00000
  C4 C 0.17387 0.98260 0.51803 1.00000
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