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Er(TmS2)2

Alexandria ALEX

Alex-ID: agm005877295 · Space group: Imma (#74)

Basic Information

Formula
Er(TmS2)2
Alex-ID
agm005877295
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
323.41
ų
Cell a
7.7586
Å
Cell b
7.6834
Å
Cell c
7.6834
Å
α angle
60.48
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(TmS2)2
Er
2.00 · 14.3%
Tm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.4451
eV/atom
Corrected total energy
-94.2627
eV
Raw total energy
-88.9550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Er3S4 Tm3S4

Computed at

2023-10-16 05:24:55

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: agm005877295).

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 agm005877295
data_agm005877295
_cell_length_a     7.75856
_cell_length_b     7.68342
_cell_length_c     7.68342
_cell_angle_alpha  60.47711
_cell_angle_beta   59.67598
_cell_angle_gamma  59.67597
_cell_volume       323.41253
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25216 0.24666 0.24903 1.00000
  S2 S 0.74784 0.25097 0.25334 1.00000
  S3 S 0.25216 0.74903 0.74666 1.00000
  S4 S 0.74784 0.75334 0.75097 1.00000
  S5 S 0.75774 0.75059 0.25059 1.00000
  S6 S 0.75892 0.24941 0.74941 1.00000
  S7 S 0.24108 0.75059 0.25059 1.00000
  S8 S 0.24226 0.24941 0.74941 1.00000
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