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CaTb3(SmS2)4

Alexandria ALEX

Alex-ID: agm004729331 · Space group: R-3m (#166)

Basic Information

Formula
CaTb3(SmS2)4
Alex-ID
agm004729331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.11
ų
Cell a
7.9405
Å
Cell b
7.9720
Å
Cell c
7.9404
Å
α angle
119.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb3(SmS2)4
Ca
1.00 · 6.3%
Tb
3.00 · 18.8%
Sm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-2.3537
eV/atom
Corrected total energy
-105.4726
eV
Raw total energy
-100.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbSm4S5 Tb4SmS5 CaS

Computed at

2023-02-05 11:49:26.207563

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: agm004729331).

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 agm004729331
data_agm004729331
_cell_length_a     7.94048
_cell_length_b     7.97197
_cell_length_c     7.94038
_cell_angle_alpha  119.87099
_cell_angle_beta   120.00043
_cell_angle_gamma  90.00000
_cell_volume       356.10676
_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 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24771 0.74246 0.99476 1.00000
  S2 S 0.24768 0.74243 0.49537 1.00000
  S3 S 0.25265 0.25795 0.50529 1.00000
  S4 S 0.74705 0.74246 0.99476 1.00000
  S5 S 0.25295 0.25754 0.00524 1.00000
  S6 S 0.74735 0.74205 0.49471 1.00000
  S7 S 0.75232 0.25757 0.50463 1.00000
  S8 S 0.75229 0.25754 0.00524 1.00000
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