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ThAl2VH8

Alexandria ALEX

Alex-ID: agm007227308 · Space group: P-3 (#147)

Basic Information

Formula
ThAl2VH8
Alex-ID
agm007227308
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
104.38
ų
Cell a
4.3349
Å
Cell b
4.3376
Å
Cell c
6.4076
Å
α angle
89.98
°
β angle
89.96
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2VH8
Th
1.00 · 8.3%
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-52.8567
eV
Raw total energy
-52.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1099_spg147

Decomposition

AlH3 Th4H15 VH2 Al3V

Computed at

2024-01-28 09:35:19.122564

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: agm007227308).

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 agm007227308
data_agm007227308
_cell_length_a     4.33487
_cell_length_b     4.33757
_cell_length_c     6.40757
_cell_angle_alpha  89.97961
_cell_angle_beta   89.96061
_cell_angle_gamma  60.03755
_cell_volume       104.37826
_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 0.50000 1.00000
  Al1 Al 0.33335 0.33354 0.87991 1.00000
  Al2 Al 0.66665 0.66646 0.12009 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18882 0.66907 0.19447 1.00000
  H2 H 0.33120 0.85811 0.80540 1.00000
  H3 H 0.14154 0.18942 0.19447 1.00000
  H4 H 0.81118 0.33093 0.80553 1.00000
  H5 H 0.66880 0.14189 0.19460 1.00000
  H6 H 0.85846 0.81058 0.80553 1.00000
  H7 H 0.66658 0.66677 0.42023 1.00000
  H8 H 0.33342 0.33323 0.57977 1.00000
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