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TbEr(TmS2)2

Alexandria ALEX

Alex-ID: agm044753862 · Space group: Imma (#74)

Basic Information

Formula
TbEr(TmS2)2
Alex-ID
agm044753862
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
327.73
ų
Cell a
7.7388
Å
Cell b
7.7388
Å
Cell c
7.7388
Å
α angle
120.09
°
β angle
119.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr(TmS2)2
Tb
2.00 · 12.5%
Er
2.00 · 12.5%
Tm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-2.2832
eV/atom
Corrected total energy
-105.8274
eV
Raw total energy
-100.5197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.7630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Tb2Er3S5 TbTm4S5 Er4TmS5

Computed at

2024-12-04 14:57:42

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: agm044753862).

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 agm044753862
data_agm044753862
_cell_length_a     7.73884
_cell_length_b     7.73884
_cell_length_c     7.73884
_cell_angle_alpha  120.09026
_cell_angle_beta   119.90761
_cell_angle_gamma  90.00192
_cell_volume       327.73193
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75287 0.75449 0.50162 1.00000
  S2 S 0.75287 0.25125 0.99838 1.00000
  S3 S 0.24713 0.74875 0.00162 1.00000
  S4 S 0.24713 0.24551 0.49838 1.00000
  S5 S 0.75499 0.24919 0.50581 1.00000
  S6 S 0.24338 0.24919 0.99419 1.00000
  S7 S 0.75662 0.75081 0.00581 1.00000
  S8 S 0.24501 0.75081 0.49419 1.00000
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