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HEAS Data Platform · Materials Science Database

Tl4V5ZnClO15

Alexandria ALEX

Alex-ID: agm010765256 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
Tl4V5ZnClO15
Alex-ID
agm010765256
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
481.66
ų
Cell a
9.0777
Å
Cell b
9.0777
Å
Cell c
5.8452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4V5ZnClO15
Tl
4.00 · 15.4%
V
5.00 · 19.2%
Zn
1.00 · 3.8%
Cl
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0553
eV/atom
Corrected total energy
-185.3998
eV
Raw total energy
-166.4554
eV

Electronic Structure

Indirect band gap
2.1637
eV
Direct band gap
2.1637
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E15_3_spg75

Decomposition

Tl4V5ZnClO15

Computed at

2024-07-24 15:25:06.494937

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: agm010765256).

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 agm010765256
data_agm010765256
_cell_length_a     9.07765
_cell_length_b     9.07765
_cell_length_c     5.84515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.66225
_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 0.34570 0.80516 0.91179 1.00000
  Tl2 Tl 0.65430 0.19484 0.91179 1.00000
  Tl3 Tl 0.19484 0.34570 0.91179 1.00000
  Tl4 Tl 0.80516 0.65430 0.91179 1.00000
  V1 V 0.36194 0.13300 0.44612 1.00000
  V2 V 0.86700 0.36194 0.44612 1.00000
  V3 V 0.13300 0.63806 0.44612 1.00000
  V4 V 0.00000 0.00000 0.46731 1.00000
  V5 V 0.63806 0.86700 0.44612 1.00000
  Zn1 Zn 0.50000 0.50000 0.47899 1.00000
  Cl1 Cl 0.50000 0.50000 0.07786 1.00000
  O1 O 0.63788 0.85675 0.16109 1.00000
  O2 O 0.50000 0.00000 0.54209 1.00000
  O3 O 0.85675 0.36212 0.16109 1.00000
  O4 O 0.36212 0.14325 0.16109 1.00000
  O5 O 0.59407 0.69986 0.56706 1.00000
  O6 O 0.30014 0.59407 0.56706 1.00000
  O7 O 0.92098 0.18643 0.55239 1.00000
  O8 O 0.40593 0.30014 0.56706 1.00000
  O9 O 0.07902 0.81357 0.55239 1.00000
  O10 O 0.81357 0.92098 0.55239 1.00000
  O11 O 0.14325 0.63788 0.16109 1.00000
  O12 O 0.00000 0.50000 0.54209 1.00000
  O13 O 0.18643 0.07902 0.55239 1.00000
  O14 O 0.69986 0.40593 0.56706 1.00000
  O15 O 0.00000 0.00000 0.19093 1.00000
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