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Th3V

Alexandria ALEX

Alex-ID: agm005281893 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Th3V
Alex-ID
agm005281893
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
227.13
ų
Cell a
6.8863
Å
Cell b
6.8863
Å
Cell c
5.5306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3V
Th
6.00 · 75.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
0.3629
eV/atom
Corrected total energy
-59.8686
eV
Raw total energy
-59.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.5196
Total magnetisation
3.7857
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

V Th

Computed at

2023-04-21 02:35:31.684619

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: agm005281893).

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 agm005281893
data_agm005281893
_cell_length_a     6.88626
_cell_length_b     6.88626
_cell_length_c     5.53057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.12629
_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 0.17657 0.35313 0.25000 1.00000
  Th2 Th 0.64687 0.82343 0.25000 1.00000
  Th3 Th 0.17657 0.82343 0.25000 1.00000
  Th4 Th 0.82343 0.64687 0.75000 1.00000
  Th5 Th 0.35313 0.17657 0.75000 1.00000
  Th6 Th 0.82343 0.17657 0.75000 1.00000
  V1 V 0.33333 0.66667 0.75000 1.00000
  V2 V 0.66667 0.33333 0.25000 1.00000
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