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Ca2TlVO6

Alexandria ALEX

Alex-ID: agm004986519 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ca2TlVO6
Alex-ID
agm004986519
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
150.21
ų
Cell a
5.1354
Å
Cell b
5.4083
Å
Cell c
5.4083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TlVO6
Ca
2.00 · 20.0%
Tl
1.00 · 10.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-2.4218
eV/atom
Corrected total energy
-69.4563
eV
Raw total energy
-63.5605
eV

Electronic Structure

Indirect band gap
1.6336
eV
Direct band gap
1.8441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1095_spg99

Decomposition

Ca3V2O8 Tl2O3 Ca2Tl2O5

Computed at

2022-07-29 09:27:47.547313

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: agm004986519).

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 agm004986519
data_agm004986519
_cell_length_a     5.13543
_cell_length_b     5.40833
_cell_length_c     5.40833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.21134
_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
  Ca1 Ca 0.98466 0.50000 0.00000 1.00000
  Ca2 Ca 0.98466 0.00000 0.50000 1.00000
  Tl1 Tl 0.54529 0.50000 0.50000 1.00000
  V1 V 0.60642 0.00000 0.00000 1.00000
  O1 O 0.72805 0.23071 0.23071 1.00000
  O2 O 0.72805 0.23071 0.76929 1.00000
  O3 O 0.14006 0.50000 0.50000 1.00000
  O4 O 0.27346 0.00000 0.00000 1.00000
  O5 O 0.72805 0.76929 0.76929 1.00000
  O6 O 0.72805 0.76929 0.23071 1.00000
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