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TaTlVO5

Alexandria ALEX

Alex-ID: agm028024110 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaTlVO5
Alex-ID
agm028024110
Elements
4
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
477.32
ų
Cell a
3.8637
Å
Cell b
6.4059
Å
Cell c
19.2851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlVO5
Ta
4.00 · 12.5%
Tl
4.00 · 12.5%
V
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-2.5970
eV/atom
Corrected total energy
-275.6193
eV
Raw total energy
-254.8455
eV

Electronic Structure

Indirect band gap
1.6675
eV
Direct band gap
1.7772
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_69_spg62

Decomposition

Tl2V3O8 TaTlO3 TaVO4

Computed at

2025-01-21 15:26:03

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: agm028024110).

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 agm028024110
data_agm028024110
_cell_length_a     3.86375
_cell_length_b     6.40593
_cell_length_c     19.28515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.32416
_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
  Ta1 Ta 0.75000 0.26520 0.39470 1.00000
  Ta2 Ta 0.75000 0.76520 0.10530 1.00000
  Ta3 Ta 0.25000 0.73480 0.60530 1.00000
  Ta4 Ta 0.25000 0.23480 0.89470 1.00000
  Tl1 Tl 0.75000 0.25556 0.69792 1.00000
  Tl2 Tl 0.75000 0.75556 0.80208 1.00000
  Tl3 Tl 0.25000 0.74444 0.30208 1.00000
  Tl4 Tl 0.25000 0.24444 0.19792 1.00000
  V1 V 0.75000 0.81670 0.47104 1.00000
  V2 V 0.75000 0.31670 0.02896 1.00000
  V3 V 0.25000 0.18330 0.52896 1.00000
  V4 V 0.25000 0.68330 0.97104 1.00000
  O1 O 0.75000 0.73251 0.57624 1.00000
  O2 O 0.75000 0.23251 0.92376 1.00000
  O3 O 0.25000 0.26749 0.42376 1.00000
  O4 O 0.25000 0.76749 0.07624 1.00000
  O5 O 0.75000 0.96615 0.38168 1.00000
  O6 O 0.75000 0.46615 0.11832 1.00000
  O7 O 0.25000 0.03385 0.61832 1.00000
  O8 O 0.25000 0.53385 0.88168 1.00000
  O9 O 0.75000 0.56893 0.43569 1.00000
  O10 O 0.75000 0.06893 0.06431 1.00000
  O11 O 0.25000 0.43107 0.56431 1.00000
  O12 O 0.25000 0.93107 0.93569 1.00000
  O13 O 0.75000 0.13567 0.50715 1.00000
  O14 O 0.75000 0.63567 0.99285 1.00000
  O15 O 0.25000 0.86433 0.49285 1.00000
  O16 O 0.25000 0.36433 0.00715 1.00000
  O17 O 0.75000 0.34880 0.30473 1.00000
  O18 O 0.75000 0.84880 0.19527 1.00000
  O19 O 0.25000 0.65120 0.69527 1.00000
  O20 O 0.25000 0.15120 0.80473 1.00000
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