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ThAl2VH8

Alexandria ALEX

Alex-ID: agm007489180 · Space group: P-1 (#2)

Basic Information

Formula
ThAl2VH8
Alex-ID
agm007489180
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.49
ų
Cell a
4.2997
Å
Cell b
4.6333
Å
Cell c
5.9047
Å
α angle
91.58
°
β angle
109.91
°
γ angle
113.61
°

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
0.1115
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-52.8218
eV
Raw total energy
-52.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1186_spg1

Decomposition

AlH3 Th4H15 VH2 Al3V

Computed at

2024-02-09 10:39:21

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: agm007489180).

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 agm007489180
data_agm007489180
_cell_length_a     4.29966
_cell_length_b     4.63329
_cell_length_c     5.90470
_cell_angle_alpha  91.57868
_cell_angle_beta   109.91263
_cell_angle_gamma  113.61247
_cell_volume       99.48587
_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
  Al1 Al 0.57577 0.79518 0.38807 1.00000
  Al2 Al 0.42423 0.20482 0.61193 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  H1 H 0.46787 0.83719 0.08290 1.00000
  H2 H 0.06841 0.54286 0.21004 1.00000
  H3 H 0.53213 0.16281 0.91710 1.00000
  H4 H 0.99614 0.15692 0.36774 1.00000
  H5 H 0.00386 0.84308 0.63226 1.00000
  H6 H 0.40874 0.56045 0.75244 1.00000
  H7 H 0.59126 0.43955 0.24756 1.00000
  H8 H 0.93159 0.45714 0.78996 1.00000
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