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La4Ce3ThAs8

Alexandria ALEX

Alex-ID: agm078306239 · Space group: R-3m (#166)

Basic Information

Formula
La4Ce3ThAs8
Alex-ID
agm078306239
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.68
ų
Cell a
8.6047
Å
Cell b
8.6047
Å
Cell c
8.6047
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ce3ThAs8
La
4.00 · 25.0%
Ce
3.00 · 18.8%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.5068
eV/atom
Corrected total energy
-106.2390
eV
Raw total energy
-106.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5338
Total magnetisation
2.1190
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

La3ThAs4 La5ThAs6 CeAs

Computed at

2025-01-08 23:34:03

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: agm078306239).

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 agm078306239
data_agm078306239
_cell_length_a     8.60466
_cell_length_b     8.60466
_cell_length_c     8.60466
_cell_angle_alpha  60.01805
_cell_angle_beta   60.01805
_cell_angle_gamma  60.01805
_cell_volume       450.67537
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75310 0.24021 0.75310 1.00000
  As2 As 0.24690 0.75979 0.24690 1.00000
  As3 As 0.24021 0.75310 0.75310 1.00000
  As4 As 0.75979 0.24690 0.24690 1.00000
  As5 As 0.75310 0.75310 0.24021 1.00000
  As6 As 0.24690 0.24690 0.75979 1.00000
  As7 As 0.24658 0.24658 0.24658 1.00000
  As8 As 0.75342 0.75342 0.75342 1.00000
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