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Tb3(TmS2)2

Alexandria ALEX

Alex-ID: agm005693729 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3(TmS2)2
Alex-ID
agm005693729
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
202.77
ų
Cell a
3.8305
Å
Cell b
3.8305
Å
Cell c
15.9567
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TmS2)2
Tb
3.00 · 33.3%
Tm
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.0342
eV/atom
Corrected total energy
-57.6572
eV
Raw total energy
-55.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8405
Total magnetisation
0.0162
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tb4TmS5 TbTm4S5 Tm

Computed at

2023-06-29 02:06:07.938991

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: agm005693729).

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 agm005693729
data_agm005693729
_cell_length_a     3.83054
_cell_length_b     3.83054
_cell_length_c     15.95674
_cell_angle_alpha  90.01513
_cell_angle_beta   89.98487
_cell_angle_gamma  119.99612
_cell_volume       202.77426
_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 0.66642 0.33358 0.40946 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.33358 0.66642 0.59054 1.00000
  Tm1 Tm 0.66697 0.33303 0.79530 1.00000
  Tm2 Tm 0.33303 0.66697 0.20470 1.00000
  S1 S 0.33350 0.66650 0.89452 1.00000
  S2 S 0.99970 0.00030 0.30159 1.00000
  S3 S 0.00030 0.99970 0.69841 1.00000
  S4 S 0.66650 0.33350 0.10548 1.00000
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