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La2VH

Alexandria ALEX

Alex-ID: agm002087487 · Space group: P1 (#1)

Basic Information

Formula
La2VH
Alex-ID
agm002087487
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.94
ų
Cell a
5.3600
Å
Cell b
5.9931
Å
Cell c
6.3748
Å
α angle
83.92
°
β angle
73.13
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2VH
La
4.00 · 50.0%
V
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2984
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-44.2258
eV
Raw total energy
-44.2258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
8.4428
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABC2_5596_spg1

Decomposition

La V LaH2

Computed at

2021-11-09 15:13:13.040284

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: agm002087487).

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 agm002087487
data_agm002087487
_cell_length_a     5.36000
_cell_length_b     5.99307
_cell_length_c     6.37482
_cell_angle_alpha  83.91522
_cell_angle_beta   73.12754
_cell_angle_gamma  65.95161
_cell_volume       178.93559
_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 0.97751 0.55085 0.83101 1.00000
  La2 La 0.73336 0.18040 0.55388 1.00000
  La3 La 0.19738 0.95257 0.99006 1.00000
  La4 La 0.51068 0.77706 0.38189 1.00000
  V1 V 0.18304 0.41030 0.31231 1.00000
  V2 V 0.52439 0.31458 0.07777 1.00000
  H1 H 0.10214 0.86923 0.67722 1.00000
  H2 H 0.23329 0.20245 0.56035 1.00000
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