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TlVS3

Alexandria ALEX

Alex-ID: agm002182575 · Space group: Pnma (#62)

Basic Information

Formula
TlVS3
Alex-ID
agm002182575
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
437.49
ų
Cell a
3.3493
Å
Cell b
9.3507
Å
Cell c
13.9689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVS3
Tl
4.00 · 20.0%
S
12.00 · 60.0%
V
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.9599
eV/atom
Corrected total energy
-114.6660
eV
Raw total energy
-106.7044
eV

Electronic Structure

Indirect band gap
0.0400
eV
Direct band gap
0.2723
eV
DOS at Fermi level
0.6469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

Tl(VS2)3 Tl3VS4 VS4

Computed at

2017-04-25 11:26:51

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: agm002182575).

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 agm002182575
data_agm002182575
_cell_length_a     3.34934
_cell_length_b     9.35072
_cell_length_c     13.96891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.48821
_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 0.75000 0.51500 0.66545 1.00000
  Tl2 Tl 0.25000 0.48500 0.33455 1.00000
  Tl3 Tl 0.75000 0.01500 0.83455 1.00000
  Tl4 Tl 0.25000 0.98500 0.16545 1.00000
  S1 S 0.25000 0.51830 0.09523 1.00000
  S2 S 0.75000 0.48170 0.90477 1.00000
  S3 S 0.25000 0.01830 0.40477 1.00000
  S4 S 0.75000 0.98170 0.59523 1.00000
  S5 S 0.25000 0.74307 0.78596 1.00000
  S6 S 0.75000 0.25693 0.21404 1.00000
  S7 S 0.25000 0.24307 0.71404 1.00000
  S8 S 0.75000 0.75693 0.28596 1.00000
  S9 S 0.25000 0.70133 0.49915 1.00000
  S10 S 0.75000 0.29867 0.50085 1.00000
  S11 S 0.25000 0.20133 0.00085 1.00000
  S12 S 0.75000 0.79867 0.99915 1.00000
  V1 V 0.25000 0.65699 0.92758 1.00000
  V2 V 0.75000 0.34301 0.07242 1.00000
  V3 V 0.25000 0.15699 0.57242 1.00000
  V4 V 0.75000 0.84301 0.42758 1.00000
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