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Th(VGe)6

Alexandria ALEX

Alex-ID: agm024041606 · Space group: Immm (#71)

Basic Information

Formula
Th(VGe)6
Alex-ID
agm024041606
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.79
ų
Cell a
6.7934
Å
Cell b
6.7934
Å
Cell c
6.7934
Å
α angle
134.10
°
β angle
102.32
°
γ angle
95.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(VGe)6
Th
1.00 · 7.7%
V
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4136
eV/atom
Corrected total energy
-95.2147
eV
Raw total energy
-95.2147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
4.0537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_78_spg12

Decomposition

V11Ge8 ThGe2 V5Ge3

Computed at

2024-09-13 12:58:20.502624

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: agm024041606).

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 agm024041606
data_agm024041606
_cell_length_a     6.79341
_cell_length_b     6.79341
_cell_length_c     6.79341
_cell_angle_alpha  134.09892
_cell_angle_beta   102.31522
_cell_angle_gamma  95.21025
_cell_volume       206.78631
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  V5 V 0.74900 0.50000 0.24900 1.00000
  V6 V 0.25100 0.50000 0.75100 1.00000
  Ge1 Ge 0.66136 0.66136 0.00000 1.00000
  Ge2 Ge 0.33864 0.33864 0.00000 1.00000
  Ge3 Ge 0.35019 0.00000 0.35019 1.00000
  Ge4 Ge 0.64981 0.00000 0.64981 1.00000
  Ge5 Ge 0.17165 0.67165 0.50000 1.00000
  Ge6 Ge 0.82835 0.32835 0.50000 1.00000
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