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Th3V3Cd2

Alexandria ALEX

Alex-ID: agm009784104 · Space group: Immm (#71)

Basic Information

Formula
Th3V3Cd2
Alex-ID
agm009784104
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.12
ų
Cell a
10.9614
Å
Cell b
10.9614
Å
Cell c
10.9614
Å
α angle
161.31
°
β angle
153.66
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3V3Cd2
Th
3.00 · 37.5%
V
3.00 · 37.5%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3550
eV/atom
Formation energy
0.2892
eV/atom
Corrected total energy
-49.1562
eV
Raw total energy
-49.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.1176
Total magnetisation
6.1064
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Th V ThCd2

Computed at

2024-06-02 02:16:03.182065

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: agm009784104).

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 agm009784104
data_agm009784104
_cell_length_a     10.96143
_cell_length_b     10.96143
_cell_length_c     10.96143
_cell_angle_alpha  161.31133
_cell_angle_beta   153.65788
_cell_angle_gamma  32.49544
_cell_volume       187.12245
_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 0.87440 0.37440 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.12560 0.62560 0.50000 1.00000
  V1 V 0.37987 0.87987 0.50000 1.00000
  V2 V 0.62013 0.12013 0.50000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73463 0.73463 0.00000 1.00000
  Cd2 Cd 0.26537 0.26537 0.00000 1.00000
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