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Ca2TbS3

Alexandria ALEX

Alex-ID: agm016664652 · Space group: C2/m (#12)

Basic Information

Formula
Ca2TbS3
Alex-ID
agm016664652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.52
ų
Cell a
8.9101
Å
Cell b
8.9101
Å
Cell c
8.0179
Å
α angle
77.32
°
β angle
102.68
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbS3
Ca
4.00 · 33.3%
Tb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-2.4198
eV/atom
Corrected total energy
-71.0750
eV
Raw total energy
-67.0943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.0531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

CaTb4S5 CaS

Computed at

2025-04-15 09:55:42

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: agm016664652).

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 agm016664652
data_agm016664652
_cell_length_a     8.91011
_cell_length_b     8.91011
_cell_length_c     8.01787
_cell_angle_alpha  77.31713
_cell_angle_beta   102.68287
_cell_angle_gamma  154.24172
_cell_volume       269.51700
_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 0.33366 0.66634 0.91833 1.00000
  Ca2 Ca 0.00025 0.99975 0.24973 1.00000
  Ca3 Ca 0.66634 0.33366 0.08167 1.00000
  Ca4 Ca 0.99975 0.00025 0.75027 1.00000
  Tb1 Tb 0.66730 0.33270 0.58038 1.00000
  Tb2 Tb 0.33270 0.66730 0.41962 1.00000
  S1 S 0.83309 0.16691 0.17274 1.00000
  S2 S 0.16798 0.83202 0.33525 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.16691 0.83309 0.82726 1.00000
  S5 S 0.50000 0.50000 0.00000 1.00000
  S6 S 0.83202 0.16798 0.66475 1.00000
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