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TlVGaO4

Alexandria ALEX

Alex-ID: agm005050006 · Space group: P2_1/m (#11)

Basic Information

Formula
TlVGaO4
Alex-ID
agm005050006
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
273.91
ų
Cell a
6.2774
Å
Cell b
6.2591
Å
Cell c
8.0253
Å
α angle
90.00
°
β angle
119.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVGaO4
Tl
2.00 · 14.3%
V
2.00 · 14.3%
Ga
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-1.9400
eV/atom
Corrected total energy
-95.8539
eV
Raw total energy
-86.8715
eV

Electronic Structure

Indirect band gap
1.8747
eV
Direct band gap
1.9479
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_652_spg11

Decomposition

Tl4V2O7 VGaO3 Ga2O3

Computed at

2022-08-01 05:26:22.073826

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: agm005050006).

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 agm005050006
data_agm005050006
_cell_length_a     6.27738
_cell_length_b     6.25913
_cell_length_c     8.02529
_cell_angle_alpha  90.00000
_cell_angle_beta   119.69518
_cell_angle_gamma  90.00000
_cell_volume       273.91125
_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 0.33825 0.75000 0.89621 1.00000
  Tl2 Tl 0.66175 0.25000 0.10379 1.00000
  V1 V 0.22458 0.75000 0.36151 1.00000
  V2 V 0.77542 0.25000 0.63849 1.00000
  Ga1 Ga 0.71552 0.75000 0.59988 1.00000
  Ga2 Ga 0.28448 0.25000 0.40012 1.00000
  O1 O 0.92133 0.51355 0.70726 1.00000
  O2 O 0.07867 0.01355 0.29274 1.00000
  O3 O 0.07867 0.48645 0.29274 1.00000
  O4 O 0.92133 0.98645 0.70726 1.00000
  O5 O 0.49574 0.75000 0.33202 1.00000
  O6 O 0.50426 0.25000 0.66798 1.00000
  O7 O 0.42753 0.75000 0.62386 1.00000
  O8 O 0.57247 0.25000 0.37614 1.00000
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