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TlV2(O2F)2

Alexandria ALEX

Alex-ID: agm010874129 · Space group: Cc (#9)

Basic Information

Formula
TlV2(O2F)2
Alex-ID
agm010874129
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
268.81
ų
Cell a
7.0607
Å
Cell b
7.0607
Å
Cell c
7.3019
Å
α angle
61.44
°
β angle
61.44
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlV2(O2F)2
Tl
2.00 · 11.1%
V
4.00 · 22.2%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-2.4041
eV/atom
Corrected total energy
-129.8294
eV
Raw total energy
-117.4830
eV

Electronic Structure

Indirect band gap
1.8363
eV
Direct band gap
1.9162
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9995
μB

Additional Information

Prototype ID

AB2C2D4_753_spg9

Decomposition

Tl3V5O14 Tl2VF6 V4O9 TlVF4

Computed at

2024-04-09 20:09:41.795617

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: agm010874129).

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 agm010874129
data_agm010874129
_cell_length_a     7.06072
_cell_length_b     7.06072
_cell_length_c     7.30195
_cell_angle_alpha  61.43964
_cell_angle_beta   61.43964
_cell_angle_gamma  89.69518
_cell_volume       268.80889
_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
  Tl1 Tl 0.27824 0.56216 0.36423 1.00000
  Tl2 Tl 0.56216 0.27824 0.86423 1.00000
  V1 V 0.01965 0.51719 0.96945 1.00000
  V2 V 0.51719 0.01965 0.46945 1.00000
  V3 V 0.99283 0.99300 0.03158 1.00000
  V4 V 0.99300 0.99283 0.53158 1.00000
  O1 O 0.06602 0.32007 0.87530 1.00000
  O2 O 0.08663 0.95542 0.21987 1.00000
  O3 O 0.32007 0.06602 0.37530 1.00000
  O4 O 0.72202 0.98708 0.56087 1.00000
  O5 O 0.70749 0.95008 0.21954 1.00000
  O6 O 0.95542 0.08663 0.71987 1.00000
  O7 O 0.98708 0.72202 0.06087 1.00000
  O8 O 0.95008 0.70749 0.71954 1.00000
  F1 F 0.09919 0.34101 0.22116 1.00000
  F2 F 0.69077 0.35150 0.21784 1.00000
  F3 F 0.34101 0.09919 0.72116 1.00000
  F4 F 0.35150 0.69077 0.71784 1.00000
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