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CaSm4Th3Sb8

Alexandria ALEX

Alex-ID: agm048613036 · Space group: R-3m (#166)

Basic Information

Formula
CaSm4Th3Sb8
Alex-ID
agm048613036
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
512.72
ų
Cell a
8.9808
Å
Cell b
8.9808
Å
Cell c
8.9808
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm4Th3Sb8
Ca
1.00 · 6.3%
Sm
4.00 · 25.0%
Th
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0780
eV/atom
Corrected total energy
-93.3906
eV
Raw total energy
-93.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca3Th5Sb8 Sm3ThSb4

Computed at

2025-02-01 21:28:48

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: agm048613036).

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 agm048613036
data_agm048613036
_cell_length_a     8.98082
_cell_length_b     8.98082
_cell_length_c     8.98082
_cell_angle_alpha  60.04526
_cell_angle_beta   60.04526
_cell_angle_gamma  60.04526
_cell_volume       512.71717
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 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 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.75021 0.24928 0.24928 1.00000
  Sb2 Sb 0.24928 0.24928 0.75021 1.00000
  Sb3 Sb 0.25101 0.25101 0.25101 1.00000
  Sb4 Sb 0.24928 0.75021 0.24928 1.00000
  Sb5 Sb 0.75072 0.24979 0.75072 1.00000
  Sb6 Sb 0.74899 0.74899 0.74899 1.00000
  Sb7 Sb 0.75072 0.75072 0.24979 1.00000
  Sb8 Sb 0.24979 0.75072 0.75072 1.00000
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