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Th5(ZrV)2

Alexandria ALEX

Alex-ID: agm009761209 · Space group: P-1 (#2)

Basic Information

Formula
Th5(ZrV)2
Alex-ID
agm009761209
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.87
ų
Cell a
6.2024
Å
Cell b
6.0648
Å
Cell c
6.4291
Å
α angle
81.82
°
β angle
89.89
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(ZrV)2
Th
5.00 · 55.6%
Zr
2.00 · 22.2%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
0.1958
eV/atom
Corrected total energy
-70.6833
eV
Raw total energy
-70.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
12.6330
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_1026_spg2

Decomposition

Th Zr V

Computed at

2024-06-28 04:29:20.054503

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: agm009761209).

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 agm009761209
data_agm009761209
_cell_length_a     6.20244
_cell_length_b     6.06480
_cell_length_c     6.42911
_cell_angle_alpha  81.81746
_cell_angle_beta   89.89387
_cell_angle_gamma  78.95870
_cell_volume       234.86745
_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 0.11994 0.52685 0.75279 1.00000
  Th2 Th 0.88006 0.47315 0.24721 1.00000
  Th3 Th 0.54812 0.79209 0.82302 1.00000
  Th4 Th 0.45188 0.20791 0.17698 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.65719 0.29853 0.65941 1.00000
  Zr2 Zr 0.34281 0.70147 0.34059 1.00000
  V1 V 0.14977 0.07377 0.54782 1.00000
  V2 V 0.85023 0.92623 0.45218 1.00000
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