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TbY4ErS8

Alexandria ALEX

Alex-ID: agm004918366 · Space group: R3m (#160)

Basic Information

Formula
TbY4ErS8
Alex-ID
agm004918366
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
369.18
ų
Cell a
8.0581
Å
Cell b
8.0581
Å
Cell c
8.0465
Å
α angle
59.95
°
β angle
59.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY4ErS8
Tb
1.00 · 7.1%
Y
4.00 · 28.6%
Er
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-2.3186
eV/atom
Corrected total energy
-100.5268
eV
Raw total energy
-95.2191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Tb2(YS2)3 Y3S4 Er2S3 Tb5S6

Computed at

2022-07-02 16:51:16.345701

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: agm004918366).

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 agm004918366
data_agm004918366
_cell_length_a     8.05808
_cell_length_b     8.05808
_cell_length_c     8.04647
_cell_angle_alpha  59.95227
_cell_angle_beta   59.95227
_cell_angle_gamma  60.00000
_cell_volume       369.18125
_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 0.37539 0.37539 0.87383 1.00000
  Y1 Y 0.62448 0.62448 0.12657 1.00000
  Y2 Y 0.99979 0.50058 0.49985 1.00000
  Y3 Y 0.50058 0.99979 0.49985 1.00000
  Y4 Y 0.99979 0.99979 0.49985 1.00000
  Er1 Er 0.99987 0.99987 0.00039 1.00000
  S1 S 0.24000 0.77476 0.74524 1.00000
  S2 S 0.77476 0.24000 0.74524 1.00000
  S3 S 0.24000 0.24000 0.74524 1.00000
  S4 S 0.24256 0.24256 0.27232 1.00000
  S5 S 0.75987 0.22599 0.25427 1.00000
  S6 S 0.22599 0.75987 0.25427 1.00000
  S7 S 0.75987 0.75987 0.25427 1.00000
  S8 S 0.75706 0.75706 0.72883 1.00000
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