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Tb2Ce(ErS2)3

Alexandria ALEX

Alex-ID: agm035944897 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce(ErS2)3
Alex-ID
agm035944897
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.15
ų
Cell a
8.7446
Å
Cell b
8.7446
Å
Cell c
7.8500
Å
α angle
77.25
°
β angle
102.75
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(ErS2)3
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3257
eV/atom
Corrected total energy
-81.5599
eV
Raw total energy
-77.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.2084
Total magnetisation
0.7636
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb4ErS5 CeEr4S5 CeEr2S3

Computed at

2024-12-09 19:40:28

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: agm035944897).

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 agm035944897
data_agm035944897
_cell_length_a     8.74462
_cell_length_b     8.74462
_cell_length_c     7.85005
_cell_angle_alpha  77.24985
_cell_angle_beta   102.75015
_cell_angle_gamma  154.23607
_cell_volume       254.14570
_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
  Tb1 Tb 0.16487 0.83513 0.33599 1.00000
  Tb2 Tb 0.83513 0.16487 0.66401 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83381 0.16619 0.17081 1.00000
  Er3 Er 0.16619 0.83381 0.82919 1.00000
  S1 S 0.66994 0.33006 0.58923 1.00000
  S2 S 0.33288 0.66712 0.92107 1.00000
  S3 S 0.33006 0.66994 0.41077 1.00000
  S4 S 0.00222 0.99778 0.76191 1.00000
  S5 S 0.99778 0.00222 0.23809 1.00000
  S6 S 0.66712 0.33288 0.07893 1.00000
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