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TbSm3(TmSe3)2

Alexandria ALEX

Alex-ID: agm004608279 · Space group: C2/m (#12)

Basic Information

Formula
TbSm3(TmSe3)2
Alex-ID
agm004608279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.09
ų
Cell a
7.0738
Å
Cell b
7.0738
Å
Cell c
7.2037
Å
α angle
99.39
°
β angle
99.39
°
γ angle
120.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3(TmSe3)2
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7593
eV/atom
Corrected total energy
-69.8007
eV
Raw total energy
-69.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.5838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3Sm2Se5 SmTmSe2 TbSm4Se5

Computed at

2022-06-29 13:15:36.556284

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: agm004608279).

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 agm004608279
data_agm004608279
_cell_length_a     7.07378
_cell_length_b     7.07378
_cell_length_c     7.20373
_cell_angle_alpha  99.39246
_cell_angle_beta   99.39246
_cell_angle_gamma  120.27867
_cell_volume       294.09262
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16292 0.83708 0.50000 1.00000
  Sm2 Sm 0.83708 0.16292 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33388 0.66612 0.00000 1.00000
  Tm2 Tm 0.66612 0.33388 0.00000 1.00000
  Se1 Se 0.92084 0.58193 0.76156 1.00000
  Se2 Se 0.73993 0.73993 0.23571 1.00000
  Se3 Se 0.07916 0.41807 0.23844 1.00000
  Se4 Se 0.58193 0.92084 0.76156 1.00000
  Se5 Se 0.26007 0.26007 0.76429 1.00000
  Se6 Se 0.41807 0.07916 0.23844 1.00000
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