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CeSm2ThSb4

Alexandria ALEX

Alex-ID: agm032876285 · Space group: Imma (#74)

Basic Information

Formula
CeSm2ThSb4
Alex-ID
agm032876285
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
512.06
ų
Cell a
8.9795
Å
Cell b
8.9795
Å
Cell c
8.9795
Å
α angle
120.06
°
β angle
119.91
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2ThSb4
Ce
2.00 · 12.5%
Sm
4.00 · 25.0%
Th
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.0923
eV/atom
Corrected total energy
-96.0631
eV
Raw total energy
-96.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.2962
Total magnetisation
1.9253
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Ce2SmThSb4 Sm3ThSb4

Computed at

2024-12-04 09:58:36

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: agm032876285).

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 agm032876285
data_agm032876285
_cell_length_a     8.97952
_cell_length_b     8.97952
_cell_length_c     8.97952
_cell_angle_alpha  120.06290
_cell_angle_beta   119.91381
_cell_angle_gamma  90.02023
_cell_volume       512.05947
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.74956 0.25056 0.49900 1.00000
  Sb2 Sb 0.25156 0.25056 0.00100 1.00000
  Sb3 Sb 0.74844 0.74944 0.99900 1.00000
  Sb4 Sb 0.25044 0.74944 0.50100 1.00000
  Sb5 Sb 0.74952 0.25093 0.00141 1.00000
  Sb6 Sb 0.74952 0.74811 0.49859 1.00000
  Sb7 Sb 0.25048 0.25189 0.50141 1.00000
  Sb8 Sb 0.25048 0.74907 0.99859 1.00000
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