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Tm5Se2Cl3O10

Alexandria ALEX

Alex-ID: agm009482157 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Se2Cl3O10
Alex-ID
agm009482157
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.35
ų
Cell a
6.5400
Å
Cell b
6.5400
Å
Cell c
9.8239
Å
α angle
88.26
°
β angle
91.74
°
γ angle
130.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Se2Cl3O10
Tm
5.00 · 25.0%
Se
2.00 · 10.0%
Cl
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-3.0497
eV/atom
Corrected total energy
-143.6772
eV
Raw total energy
-136.6543
eV

Electronic Structure

Indirect band gap
3.7519
eV
Direct band gap
4.0335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D10_7_spg12

Decomposition

TmClO Tm3Se2ClO8

Computed at

2025-01-02 19:37:56

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: agm009482157).

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 agm009482157
data_agm009482157
_cell_length_a     6.53999
_cell_length_b     6.53999
_cell_length_c     9.82385
_cell_angle_alpha  88.25883
_cell_angle_beta   91.74117
_cell_angle_gamma  130.91332
_cell_volume       317.35386
_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 0.50000 0.00000 1.00000
  Tm2 Tm 0.78531 0.21469 0.89924 1.00000
  Tm3 Tm 0.21469 0.78531 0.10076 1.00000
  Tm4 Tm 0.90766 0.09234 0.23161 1.00000
  Tm5 Tm 0.09234 0.90766 0.76839 1.00000
  Se1 Se 0.59842 0.40158 0.31953 1.00000
  Se2 Se 0.40158 0.59842 0.68047 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.65647 0.34353 0.65627 1.00000
  Cl3 Cl 0.34353 0.65647 0.34373 1.00000
  O1 O 0.38736 0.10188 0.94025 1.00000
  O2 O 0.10188 0.38736 0.05975 1.00000
  O3 O 0.61264 0.89812 0.05975 1.00000
  O4 O 0.89812 0.61264 0.94025 1.00000
  O5 O 0.73788 0.26212 0.30142 1.00000
  O6 O 0.26212 0.73788 0.69858 1.00000
  O7 O 0.67667 0.80486 0.79843 1.00000
  O8 O 0.80486 0.67667 0.20157 1.00000
  O9 O 0.32333 0.19514 0.20157 1.00000
  O10 O 0.19514 0.32333 0.79843 1.00000
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