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ThVF7

Alexandria ALEX

Alex-ID: agm024238729 · Space group: P2_1 (#4)

Basic Information

Formula
ThVF7
Alex-ID
agm024238729
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
287.65
ų
Cell a
6.0770
Å
Cell b
5.8109
Å
Cell c
8.3025
Å
α angle
90.00
°
β angle
101.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThVF7
Th
2.00 · 11.1%
V
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9405
eV/atom
Corrected total energy
-123.8987
eV
Raw total energy
-120.5347
eV

Electronic Structure

Indirect band gap
2.2772
eV
Direct band gap
2.2772
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

VF3 ThF4

Computed at

2025-02-02 02:17:35

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: agm024238729).

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 agm024238729
data_agm024238729
_cell_length_a     6.07703
_cell_length_b     5.81094
_cell_length_c     8.30247
_cell_angle_alpha  90.00000
_cell_angle_beta   101.15113
_cell_angle_gamma  90.00000
_cell_volume       287.65226
_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 0.16833 0.29763 0.69867 1.00000
  Th2 Th 0.83167 0.79763 0.30133 1.00000
  V1 V 0.30738 0.29016 0.22642 1.00000
  V2 V 0.69262 0.79016 0.77358 1.00000
  F1 F 0.94142 0.11794 0.47864 1.00000
  F2 F 0.05858 0.61794 0.52136 1.00000
  F3 F 0.44542 0.56783 0.76722 1.00000
  F4 F 0.55458 0.06783 0.23278 1.00000
  F5 F 0.45878 0.03886 0.75650 1.00000
  F6 F 0.54122 0.53886 0.24350 1.00000
  F7 F 0.94529 0.00945 0.78778 1.00000
  F8 F 0.05471 0.50945 0.21222 1.00000
  F9 F 0.26804 0.29717 0.98734 1.00000
  F10 F 0.73196 0.79717 0.01266 1.00000
  F11 F 0.35295 0.28420 0.46564 1.00000
  F12 F 0.64705 0.78420 0.53436 1.00000
  F13 F 0.90120 0.52030 0.78866 1.00000
  F14 F 0.09880 0.02030 0.21134 1.00000
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