Navigation

HEAS Data Platform · Materials Science Database

Tl3V13

Alexandria ALEX

Alex-ID: agm007809760 · Space group: Amm2 (#38)

Basic Information

Formula
Tl3V13
Alex-ID
agm007809760
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.82
ų
Cell a
5.5078
Å
Cell b
5.5078
Å
Cell c
8.6361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3V13
Tl
3.00 · 18.8%
V
13.00 · 81.3%

Energy & Stability

Energy above hull
0.2274
eV/atom
Formation energy
0.2274
eV/atom
Corrected total energy
-122.0015
eV
Raw total energy
-122.0015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
17.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_24_spg6

Decomposition

V Tl

Computed at

2024-06-28 03:04:43.986522

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: agm007809760).

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 agm007809760
data_agm007809760
_cell_length_a     5.50781
_cell_length_b     5.50781
_cell_length_c     8.63612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.46285
_cell_volume       243.81746
_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 0.01145 0.98855 0.74843 1.00000
  Tl2 Tl 0.72625 0.27375 0.00000 1.00000
  Tl3 Tl 0.01145 0.98855 0.25157 1.00000
  V1 V 0.01898 0.49566 0.73127 1.00000
  V2 V 0.50017 0.49983 0.74780 1.00000
  V3 V 0.50434 0.98102 0.73127 1.00000
  V4 V 0.25173 0.32117 0.00000 1.00000
  V5 V 0.67883 0.74827 0.00000 1.00000
  V6 V 0.24149 0.75851 0.00000 1.00000
  V7 V 0.01898 0.49566 0.26873 1.00000
  V8 V 0.50017 0.49983 0.25220 1.00000
  V9 V 0.50434 0.98102 0.26873 1.00000
  V10 V 0.75766 0.24234 0.50000 1.00000
  V11 V 0.29604 0.28100 0.50000 1.00000
  V12 V 0.71900 0.70396 0.50000 1.00000
  V13 V 0.25911 0.74089 0.50000 1.00000
Get direct link