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La3Ce2ThSb6

Alexandria ALEX

Alex-ID: agm034677645 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2ThSb6
Alex-ID
agm034677645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.99
ų
Cell a
10.2145
Å
Cell b
10.2145
Å
Cell c
9.1411
Å
α angle
76.96
°
β angle
76.96
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2ThSb6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.1498
eV/atom
Corrected total energy
-72.6042
eV
Raw total energy
-72.6042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.5419
Total magnetisation
1.7082
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce5ThSb6 La5ThSb6

Computed at

2024-10-16 01:39:42.085552

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: agm034677645).

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 agm034677645
data_agm034677645
_cell_length_a     10.21455
_cell_length_b     10.21455
_cell_length_c     9.14106
_cell_angle_alpha  76.95720
_cell_angle_beta   76.95720
_cell_angle_gamma  25.81122
_cell_volume       403.98681
_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 0.50000 0.50000 1.00000
  La2 La 0.16697 0.16697 0.16728 1.00000
  La3 La 0.83303 0.83303 0.83272 1.00000
  Ce1 Ce 0.16704 0.16704 0.66597 1.00000
  Ce2 Ce 0.83296 0.83296 0.33403 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66479 0.66479 0.91309 1.00000
  Sb2 Sb 0.33190 0.33190 0.57906 1.00000
  Sb3 Sb 0.33521 0.33521 0.08691 1.00000
  Sb4 Sb 0.99845 0.99845 0.24598 1.00000
  Sb5 Sb 0.00155 0.00155 0.75402 1.00000
  Sb6 Sb 0.66810 0.66810 0.42094 1.00000
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