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Tm5CoSe4

Alexandria ALEX

Alex-ID: agm059592015 · Space group: C2/m (#12)

Basic Information

Formula
Tm5CoSe4
Alex-ID
agm059592015
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.80
ų
Cell a
7.0986
Å
Cell b
7.0986
Å
Cell c
10.0897
Å
α angle
60.87
°
β angle
119.13
°
γ angle
148.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5CoSe4
Tm
5.00 · 50.0%
Co
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.4101
eV/atom
Corrected total energy
-57.5447
eV
Raw total energy
-57.5447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1013
eV
DOS at Fermi level
4.6608
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Tm2Co2Se Tm6CoSe5 Tm5Co2

Computed at

2024-12-31 01:57:20

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: agm059592015).

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 agm059592015
data_agm059592015
_cell_length_a     7.09857
_cell_length_b     7.09857
_cell_length_c     10.08966
_cell_angle_alpha  60.87400
_cell_angle_beta   119.12600
_cell_angle_gamma  148.08318
_cell_volume       231.80442
_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 0.81541 0.18459 0.72886 1.00000
  Tm2 Tm 0.18459 0.81541 0.27114 1.00000
  Tm3 Tm 0.58420 0.41580 0.91566 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Tm5 Tm 0.41580 0.58420 0.08434 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39083 0.60917 0.58236 1.00000
  Se2 Se 0.80937 0.19063 0.20083 1.00000
  Se3 Se 0.19063 0.80937 0.79917 1.00000
  Se4 Se 0.60917 0.39083 0.41764 1.00000
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