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Tb2Sm(ErS2)3

Alexandria ALEX

Alex-ID: agm032802081 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(ErS2)3
Alex-ID
agm032802081
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.33
ų
Cell a
6.7652
Å
Cell b
6.7652
Å
Cell c
6.7908
Å
α angle
80.47
°
β angle
99.53
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(ErS2)3
Tb
2.00 · 16.7%
Sm
1.00 · 8.3%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.3199
eV/atom
Corrected total energy
-80.2804
eV
Raw total energy
-76.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.0403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb2Er3S5 SmEr4S5 Tb4SmS5

Computed at

2024-12-04 15:29:30

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: agm032802081).

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 agm032802081
data_agm032802081
_cell_length_a     6.76522
_cell_length_b     6.76522
_cell_length_c     6.79080
_cell_angle_alpha  80.47423
_cell_angle_beta   99.52577
_cell_angle_gamma  59.78393
_cell_volume       253.33464
_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 0.33361 0.33361 0.50000 1.00000
  Tb2 Tb 0.66639 0.66639 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.16450 0.16450 0.00000 1.00000
  Er2 Er 0.83550 0.83550 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  S1 S 0.42427 0.91355 0.75914 1.00000
  S2 S 0.25187 0.74813 0.24247 1.00000
  S3 S 0.57573 0.08645 0.24086 1.00000
  S4 S 0.08645 0.57573 0.75914 1.00000
  S5 S 0.74813 0.25187 0.75753 1.00000
  S6 S 0.91355 0.42427 0.24086 1.00000
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