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HEAS Data Platform · Materials Science Database

Tl4V5HgBrO15

Alexandria ALEX

Alex-ID: agm010766544 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
Tl4V5HgBrO15
Alex-ID
agm010766544
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
510.61
ų
Cell a
9.2962
Å
Cell b
9.2962
Å
Cell c
5.9085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4V5HgBrO15
Tl
4.00 · 15.4%
V
5.00 · 19.2%
Hg
1.00 · 3.8%
Br
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9309
eV/atom
Corrected total energy
-181.6673
eV
Raw total energy
-162.7230
eV

Electronic Structure

Indirect band gap
2.0550
eV
Direct band gap
2.0552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4D5E15_0_spg75

Decomposition

Tl4V5HgBrO15

Computed at

2024-07-24 17:57:15.888739

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: agm010766544).

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 agm010766544
data_agm010766544
_cell_length_a     9.29622
_cell_length_b     9.29622
_cell_length_c     5.90853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.61312
_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 0.82991 0.31191 0.91404 1.00000
  Tl2 Tl 0.17009 0.68809 0.91404 1.00000
  Tl3 Tl 0.68809 0.82991 0.91404 1.00000
  Tl4 Tl 0.31191 0.17009 0.91404 1.00000
  V1 V 0.85597 0.62128 0.44697 1.00000
  V2 V 0.37872 0.85597 0.44697 1.00000
  V3 V 0.62128 0.14403 0.44697 1.00000
  V4 V 0.50000 0.50000 0.46304 1.00000
  V5 V 0.14403 0.37872 0.44697 1.00000
  Hg1 Hg 0.00000 0.00000 0.48528 1.00000
  Br1 Br 0.00000 0.00000 0.03142 1.00000
  O1 O 0.14623 0.36011 0.16617 1.00000
  O2 O 0.00000 0.50000 0.53444 1.00000
  O3 O 0.36011 0.85377 0.16617 1.00000
  O4 O 0.85377 0.63989 0.16617 1.00000
  O5 O 0.11799 0.21521 0.57797 1.00000
  O6 O 0.78479 0.11799 0.57797 1.00000
  O7 O 0.45074 0.69076 0.54868 1.00000
  O8 O 0.88201 0.78479 0.57797 1.00000
  O9 O 0.54926 0.30924 0.54868 1.00000
  O10 O 0.30924 0.45074 0.54868 1.00000
  O11 O 0.63989 0.14623 0.16617 1.00000
  O12 O 0.50000 0.00000 0.53444 1.00000
  O13 O 0.69076 0.54926 0.54868 1.00000
  O14 O 0.21521 0.88201 0.57797 1.00000
  O15 O 0.50000 0.50000 0.18919 1.00000
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