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La2VH5

Alexandria ALEX

Alex-ID: agm006397997 · Space group: I4mm (#107)

Basic Information

Formula
La2VH5
Alex-ID
agm006397997
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
104.30
ų
Cell a
5.2787
Å
Cell b
5.2787
Å
Cell c
5.2787
Å
α angle
119.81
°
β angle
119.81
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2VH5
La
2.00 · 25.0%
V
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-38.7143
eV
Raw total energy
-38.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.8090
Total magnetisation
1.8149
μB

Additional Information

Prototype ID

AB2C5_2242_spg8

Decomposition

La2H5 V

Computed at

2024-03-15 14:15:57

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: agm006397997).

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 agm006397997
data_agm006397997
_cell_length_a     5.27872
_cell_length_b     5.27872
_cell_length_c     5.27872
_cell_angle_alpha  119.81230
_cell_angle_beta   119.81230
_cell_angle_gamma  90.32541
_cell_volume       104.30250
_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
  La1 La 0.74937 0.24937 0.50000 1.00000
  La2 La 0.24937 0.74937 0.50000 1.00000
  V1 V 0.00411 0.00411 0.00000 1.00000
  H1 H 0.76008 0.24759 0.00000 1.00000
  H2 H 0.76008 0.76008 0.51248 1.00000
  H3 H 0.24759 0.24759 0.48752 1.00000
  H4 H 0.24759 0.76008 0.00000 1.00000
  H5 H 0.75878 0.75878 0.00000 1.00000
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