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Tl2VCuO4

Alexandria ALEX

Alex-ID: agm004767992 · Space group: Fddd (#70)

Basic Information

Formula
Tl2VCuO4
Alex-ID
agm004767992
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
290.43
ų
Cell a
4.9792
Å
Cell b
6.3492
Å
Cell c
10.2922
Å
α angle
84.56
°
β angle
76.00
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2VCuO4
Tl
4.00 · 25.0%
V
2.00 · 12.5%
Cu
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-1.4586
eV/atom
Corrected total energy
-99.0260
eV
Raw total energy
-90.0437
eV

Electronic Structure

Indirect band gap
1.0580
eV
Direct band gap
1.2823
eV
DOS at Fermi level
-0.0259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Tl4V2O7 Cu CuO

Computed at

2022-07-19 04:09:24.860227

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: agm004767992).

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 agm004767992
data_agm004767992
_cell_length_a     4.97921
_cell_length_b     6.34925
_cell_length_c     10.29219
_cell_angle_alpha  84.55741
_cell_angle_beta   76.00174
_cell_angle_gamma  66.91416
_cell_volume       290.43371
_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 0.17089 0.00000 0.65822 1.00000
  Tl2 Tl 0.82911 1.00000 0.34178 1.00000
  Tl3 Tl 0.57911 0.50000 0.84178 1.00000
  Tl4 Tl 0.92089 0.50000 0.15822 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33240 0.82185 0.09962 1.00000
  O2 O 0.25387 0.17815 0.90038 1.00000
  O3 O 0.84575 0.82185 0.90038 1.00000
  O4 O 0.56798 0.17815 0.09962 1.00000
  O5 O 0.41760 0.67815 0.40038 1.00000
  O6 O 0.49613 0.32185 0.59962 1.00000
  O7 O 0.90425 0.67815 0.59962 1.00000
  O8 O 0.18202 0.32185 0.40038 1.00000
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