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TlVClO2

Alexandria ALEX

Alex-ID: agm005014428 · Space group: P2_1/m (#11)

Basic Information

Formula
TlVClO2
Alex-ID
agm005014428
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.07
ų
Cell a
3.8188
Å
Cell b
7.6117
Å
Cell c
8.1209
Å
α angle
101.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVClO2
Tl
2.00 · 20.0%
V
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-1.9038
eV/atom
Corrected total energy
-64.3480
eV
Raw total energy
-58.1748
eV

Electronic Structure

Indirect band gap
1.8382
eV
Direct band gap
1.9377
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2_1714_spg11

Decomposition

TlCl VO2

Computed at

2022-07-04 21:30:17.961912

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: agm005014428).

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 agm005014428
data_agm005014428
_cell_length_a     3.81878
_cell_length_b     7.61171
_cell_length_c     8.12090
_cell_angle_alpha  101.79541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.06933
_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 0.75000 0.25404 0.61354 1.00000
  Tl2 Tl 0.25000 0.74596 0.38646 1.00000
  V1 V 0.25000 0.91958 0.85881 1.00000
  V2 V 0.75000 0.08042 0.14119 1.00000
  Cl1 Cl 0.75000 0.39146 0.25858 1.00000
  Cl2 Cl 0.25000 0.60854 0.74142 1.00000
  O1 O 0.75000 0.91249 0.92768 1.00000
  O2 O 0.25000 0.08751 0.07232 1.00000
  O3 O 0.25000 0.01991 0.69112 1.00000
  O4 O 0.75000 0.98009 0.30888 1.00000
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