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Th3(TlV)2

Alexandria ALEX

Alex-ID: agm010101352 · Space group: Cmmm (#65)

Basic Information

Formula
Th3(TlV)2
Alex-ID
agm010101352
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.24
ų
Cell a
11.8241
Å
Cell b
11.8241
Å
Cell c
3.6889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(TlV)2
Th
3.00 · 42.9%
Tl
2.00 · 28.6%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-44.5328
eV
Raw total energy
-44.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
9.0282
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Th ThTl V

Computed at

2024-06-28 03:53:29.695548

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: agm010101352).

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 agm010101352
data_agm010101352
_cell_length_a     11.82413
_cell_length_b     11.82413
_cell_length_c     3.68891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.30781
_cell_volume       182.23783
_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
  Th1 Th 0.17434 0.82566 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.82566 0.17434 0.00000 1.00000
  Tl1 Tl 0.41319 0.58681 0.50000 1.00000
  Tl2 Tl 0.58681 0.41319 0.50000 1.00000
  V1 V 0.27833 0.72167 0.50000 1.00000
  V2 V 0.72167 0.27833 0.50000 1.00000
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