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Tm3(ThSe2)4

Alexandria ALEX

Alex-ID: agm005706083 · Space group: R-3m (#166)

Basic Information

Formula
Tm3(ThSe2)4
Alex-ID
agm005706083
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
422.30
ų
Cell a
7.7577
Å
Cell b
7.7577
Å
Cell c
9.2582
Å
α angle
65.23
°
β angle
65.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ThSe2)4
Tm
3.00 · 20.0%
Th
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3295
eV/atom
Formation energy
-1.3486
eV/atom
Corrected total energy
-91.2577
eV
Raw total energy
-91.2577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9508
Total magnetisation
0.4205
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Tm3Se4 ThSe

Computed at

2023-06-29 18:51:47.111243

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: agm005706083).

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 agm005706083
data_agm005706083
_cell_length_a     7.75765
_cell_length_b     7.75765
_cell_length_c     9.25820
_cell_angle_alpha  65.23087
_cell_angle_beta   65.23088
_cell_angle_gamma  59.99994
_cell_volume       422.29953
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.34838 0.34838 0.95487 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Th4 Th 0.65162 0.65162 0.04513 1.00000
  Se1 Se 0.23186 0.23186 0.30443 1.00000
  Se2 Se 0.23246 0.74901 0.26953 1.00000
  Se3 Se 0.74901 0.74901 0.26953 1.00000
  Se4 Se 0.74901 0.23246 0.26953 1.00000
  Se5 Se 0.76814 0.76814 0.69557 1.00000
  Se6 Se 0.76754 0.25099 0.73047 1.00000
  Se7 Se 0.25099 0.25099 0.73047 1.00000
  Se8 Se 0.25099 0.76754 0.73047 1.00000
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