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Tl5V(O2F)2

Alexandria ALEX

Alex-ID: agm004680271 · Space group: Amm2 (#38)

Basic Information

Formula
Tl5V(O2F)2
Alex-ID
agm004680271
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
261.48
ų
Cell a
6.7281
Å
Cell b
6.0045
Å
Cell c
7.8138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5V(O2F)2
Tl
5.00 · 41.7%
V
1.00 · 8.3%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-1.7413
eV/atom
Corrected total energy
-64.5196
eV
Raw total energy
-60.0285
eV

Electronic Structure

Indirect band gap
2.2264
eV
Direct band gap
2.5264
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5_34_spg38

Decomposition

Tl3VO4 TlF

Computed at

2022-06-22 22:26:09.760390

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: agm004680271).

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 agm004680271
data_agm004680271
_cell_length_a     6.72808
_cell_length_b     6.00450
_cell_length_c     7.81382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.07325
_cell_volume       261.47526
_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 0.06766 0.35668 0.23619 1.00000
  Tl2 Tl 0.41428 1.00000 0.50000 1.00000
  Tl3 Tl 0.06766 0.35668 0.76381 1.00000
  Tl4 Tl 0.71098 0.64332 0.76381 1.00000
  Tl5 Tl 0.71098 0.64332 0.23619 1.00000
  V1 V 0.42522 0.00000 0.00000 1.00000
  O1 O 0.57614 0.00000 0.18208 1.00000
  O2 O 0.57614 0.00000 0.81792 1.00000
  O3 O 0.42300 0.29234 0.00000 1.00000
  O4 O 0.13066 0.70766 0.00000 1.00000
  F1 F 0.86381 0.42468 0.50000 1.00000
  F2 F 0.43913 0.57532 0.50000 1.00000
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