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TmO2F3

Alexandria ALEX

Alex-ID: agm005695022 · Space group: C2/c (#15)

Basic Information

Formula
TmO2F3
Alex-ID
agm005695022
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.09
ų
Cell a
4.2898
Å
Cell b
6.8941
Å
Cell c
8.4693
Å
α angle
101.51
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmO2F3
Tm
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1628
eV/atom
Corrected total energy
-75.2522
eV
Raw total energy
-72.4431
eV

Electronic Structure

Indirect band gap
1.9067
eV
Direct band gap
1.9201
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_2812_spg15

Decomposition

TmO2F3

Computed at

2023-08-24 03:03:07.020973

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: agm005695022).

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 agm005695022
data_agm005695022
_cell_length_a     4.28977
_cell_length_b     6.89408
_cell_length_c     8.46928
_cell_angle_alpha  101.50952
_cell_angle_beta   104.67017
_cell_angle_gamma  90.00001
_cell_volume       237.09495
_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 0.00014 0.25000 0.00000 1.00000
  Tm2 Tm 0.99986 0.75000 1.00000 1.00000
  O1 O 0.14652 0.50712 0.53222 1.00000
  O2 O 0.38569 0.00712 0.53222 1.00000
  O3 O 0.61431 0.99288 0.46778 1.00000
  O4 O 0.85348 0.49288 0.46778 1.00000
  F1 F 0.49985 0.75000 0.00000 1.00000
  F2 F 0.50015 0.25000 1.00000 1.00000
  F3 F 0.92307 0.95964 0.83650 1.00000
  F4 F 0.08657 0.54036 0.16350 1.00000
  F5 F 0.91343 0.45964 0.83650 1.00000
  F6 F 0.07693 0.04036 0.16350 1.00000
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