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V2Te2O7F2

Alexandria ALEX

Alex-ID: agm005242003 · Space group: P-1 (#2)

Basic Information

Formula
V2Te2O7F2
Alex-ID
agm005242003
Elements
4
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.01
ų
Cell a
4.9617
Å
Cell b
5.3425
Å
Cell c
7.2968
Å
α angle
108.82
°
β angle
91.16
°
γ angle
88.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Te2O7F2
V
2.00 · 15.4%
Te
2.00 · 15.4%
O
7.00 · 53.8%
F
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-2.1242
eV/atom
Corrected total energy
-89.6831
eV
Raw total energy
-81.4030
eV

Electronic Structure

Indirect band gap
2.4229
eV
Direct band gap
2.4936
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B2C2D7_39_spg2

Decomposition

Te2O3F2 VOF2 VTeO4

Computed at

2023-05-06 14:04:16.422297

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: agm005242003).

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 agm005242003
data_agm005242003
_cell_length_a     4.96170
_cell_length_b     5.34245
_cell_length_c     7.29684
_cell_angle_alpha  108.81549
_cell_angle_beta   91.16078
_cell_angle_gamma  88.56564
_cell_volume       183.01329
_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
  V1 V 0.76550 0.34720 0.36370 1.00000
  V2 V 0.23450 0.65280 0.63630 1.00000
  Te1 Te 0.72617 0.31376 0.82687 1.00000
  Te2 Te 0.27383 0.68624 0.17313 1.00000
  O1 O 0.11806 0.94825 0.76512 1.00000
  O2 O 0.07414 0.59097 0.37216 1.00000
  O3 O 0.88194 0.05175 0.23488 1.00000
  O4 O 0.47327 0.60655 0.86013 1.00000
  O5 O 0.52673 0.39345 0.13987 1.00000
  O6 O 0.92586 0.40903 0.62784 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  F1 F 0.44457 0.26381 0.49045 1.00000
  F2 F 0.55543 0.73619 0.50955 1.00000
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