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Tm(ClO2)3

Alexandria ALEX

Alex-ID: agm005240653 · Space group: P2/c (#13)

Basic Information

Formula
Tm(ClO2)3
Alex-ID
agm005240653
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
430.28
ų
Cell a
9.2855
Å
Cell b
5.2149
Å
Cell c
9.9930
Å
α angle
62.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ClO2)3
Tm
2.00 · 10.0%
Cl
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-1.2566
eV/atom
Corrected total energy
-101.0966
eV
Raw total energy
-92.6692
eV

Electronic Structure

Indirect band gap
0.2754
eV
Direct band gap
0.4023
eV
DOS at Fermi level
0.1629
Total magnetisation
4.0537
μB

Additional Information

Prototype ID

AB3C6_2731_spg13

Decomposition

Tm(ClO3)3 ClO2 TmClO

Computed at

2024-10-10 10:21:44

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: agm005240653).

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 agm005240653
data_agm005240653
_cell_length_a     9.28548
_cell_length_b     5.21486
_cell_length_c     9.99301
_cell_angle_alpha  62.77551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.28190
_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 0.32446 0.25000 0.75000 1.00000
  Tm2 Tm 0.67554 0.75000 0.25000 1.00000
  Cl1 Cl 0.15151 0.80250 0.41977 1.00000
  Cl2 Cl 0.84849 0.19750 0.58023 1.00000
  Cl3 Cl 0.15151 0.69750 0.08023 1.00000
  Cl4 Cl 0.84849 0.30250 0.91977 1.00000
  Cl5 Cl 0.57354 0.75000 0.75000 1.00000
  Cl6 Cl 0.42646 0.25000 0.25000 1.00000
  O1 O 0.14730 0.88406 0.70898 1.00000
  O2 O 0.85270 0.11594 0.29102 1.00000
  O3 O 0.14730 0.61594 0.79102 1.00000
  O4 O 0.85270 0.38406 0.20898 1.00000
  O5 O 0.47466 0.47230 0.82858 1.00000
  O6 O 0.52534 0.52770 0.17142 1.00000
  O7 O 0.47466 0.02770 0.67142 1.00000
  O8 O 0.52534 0.97230 0.32858 1.00000
  O9 O 0.24516 0.96610 0.95712 1.00000
  O10 O 0.75484 0.03390 0.04288 1.00000
  O11 O 0.24516 0.53390 0.54288 1.00000
  O12 O 0.75484 0.46610 0.45712 1.00000
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