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Tb3Sm2ErS6

Alexandria ALEX

Alex-ID: agm026892835 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm2ErS6
Alex-ID
agm026892835
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.34
ų
Cell a
8.8180
Å
Cell b
8.8180
Å
Cell c
7.9016
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm2ErS6
Tb
3.00 · 25.0%
Sm
2.00 · 16.7%
Er
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.3384
eV/atom
Corrected total energy
-80.7321
eV
Raw total energy
-76.7513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
5.3912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

SmEr4S5 Tb4SmS5 TbSm4S5

Computed at

2025-02-13 09:55:09

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: agm026892835).

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 agm026892835
data_agm026892835
_cell_length_a     8.81800
_cell_length_b     8.81800
_cell_length_c     7.90159
_cell_angle_alpha  76.90943
_cell_angle_beta   103.09057
_cell_angle_gamma  154.17352
_cell_volume       260.33727
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16840 0.83160 0.33434 1.00000
  Tb3 Tb 0.83160 0.16840 0.66566 1.00000
  Sm1 Sm 0.83175 0.16825 0.16612 1.00000
  Sm2 Sm 0.16825 0.83175 0.83388 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33733 0.66267 0.91366 1.00000
  S2 S 0.66579 0.33421 0.57772 1.00000
  S3 S 0.66267 0.33733 0.08634 1.00000
  S4 S 0.99833 0.00167 0.75332 1.00000
  S5 S 0.00167 0.99833 0.24668 1.00000
  S6 S 0.33421 0.66579 0.42228 1.00000
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