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SmHo2(TlSe2)3

Alexandria ALEX

Alex-ID: agm033798295 · Space group: C2/m (#12)

Basic Information

Formula
SmHo2(TlSe2)3
Alex-ID
agm033798295
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.90
ų
Cell a
10.0833
Å
Cell b
10.0833
Å
Cell c
9.1634
Å
α angle
70.40
°
β angle
70.40
°
γ angle
24.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2(TlSe2)3
Sm
1.00 · 8.3%
Ho
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3795
eV/atom
Corrected total energy
-58.4765
eV
Raw total energy
-58.4765
eV

Electronic Structure

Indirect band gap
1.4274
eV
Direct band gap
1.5113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

SmTlSe2 HoTlSe2

Computed at

2024-11-03 00:21:17.622031

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: agm033798295).

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 agm033798295
data_agm033798295
_cell_length_a     10.08326
_cell_length_b     10.08326
_cell_length_c     9.16336
_cell_angle_alpha  70.40473
_cell_angle_beta   70.40473
_cell_angle_gamma  24.06701
_cell_volume       356.89894
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16788 0.16788 0.66539 1.00000
  Ho2 Ho 0.83212 0.83212 0.33461 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16660 0.16660 0.16876 1.00000
  Tl3 Tl 0.83340 0.83340 0.83124 1.00000
  Se1 Se 0.65916 0.65916 0.88771 1.00000
  Se2 Se 0.32295 0.32295 0.55639 1.00000
  Se3 Se 0.34084 0.34084 0.11229 1.00000
  Se4 Se 0.98769 0.98769 0.23103 1.00000
  Se5 Se 0.01231 0.01231 0.76897 1.00000
  Se6 Se 0.67705 0.67705 0.44361 1.00000
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