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CaTb3(ErS3)2

Alexandria ALEX

Alex-ID: agm030438367 · Space group: C2/m (#12)

Basic Information

Formula
CaTb3(ErS3)2
Alex-ID
agm030438367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.43
ų
Cell a
8.7643
Å
Cell b
8.7643
Å
Cell c
7.8562
Å
α angle
76.87
°
β angle
103.13
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb3(ErS3)2
Ca
1.00 · 8.3%
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.3415
eV/atom
Corrected total energy
-77.8879
eV
Raw total energy
-73.9072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8491
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb4ErS5 Tb2Er3S5 CaS

Computed at

2025-03-09 22:57:06

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: agm030438367).

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 agm030438367
data_agm030438367
_cell_length_a     8.76430
_cell_length_b     8.76430
_cell_length_c     7.85619
_cell_angle_alpha  76.87275
_cell_angle_beta   103.12725
_cell_angle_gamma  154.19827
_cell_volume       255.43079
_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 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16886 0.83114 0.34143 1.00000
  Tb3 Tb 0.83114 0.16886 0.65857 1.00000
  Er1 Er 0.83356 0.16644 0.17353 1.00000
  Er2 Er 0.16644 0.83356 0.82647 1.00000
  S1 S 0.33158 0.66842 0.92070 1.00000
  S2 S 0.66572 0.33428 0.58765 1.00000
  S3 S 0.66842 0.33158 0.07930 1.00000
  S4 S 0.00059 0.99941 0.75064 1.00000
  S5 S 0.99941 0.00059 0.24936 1.00000
  S6 S 0.33428 0.66572 0.41235 1.00000
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