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TmTh2Se3

Alexandria ALEX

Alex-ID: agm005647592 · Space group: C2/m (#12)

Basic Information

Formula
TmTh2Se3
Alex-ID
agm005647592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.18
ų
Cell a
7.0492
Å
Cell b
7.0492
Å
Cell c
7.3681
Å
α angle
99.12
°
β angle
99.12
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh2Se3
Tm
2.00 · 16.7%
Th
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.5662
eV/atom
Corrected total energy
-78.3702
eV
Raw total energy
-78.3702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
8.4408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Tm5Se6 TmTh4Se5 Th

Computed at

2023-08-24 21:35:06.818812

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: agm005647592).

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 agm005647592
data_agm005647592
_cell_length_a     7.04921
_cell_length_b     7.04921
_cell_length_c     7.36812
_cell_angle_alpha  99.11884
_cell_angle_beta   99.11882
_cell_angle_gamma  119.58691
_cell_volume       302.18272
_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 0.00181 0.99819 1.00000 1.00000
  Tm2 Tm 0.66485 0.33515 1.00000 1.00000
  Th1 Th 0.83334 0.16666 0.50000 1.00000
  Th2 Th 0.33333 0.66666 0.00000 1.00000
  Th3 Th 0.17403 0.82597 0.50000 1.00000
  Th4 Th 0.49264 0.50736 0.50000 1.00000
  Se1 Se 0.60443 0.93776 0.77150 1.00000
  Se2 Se 0.06223 0.39557 0.22850 1.00000
  Se3 Se 0.90775 0.58708 0.76171 1.00000
  Se4 Se 0.25375 0.24108 0.76171 1.00000
  Se5 Se 0.41292 0.09225 0.23829 1.00000
  Se6 Se 0.75892 0.74625 0.23829 1.00000
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