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LaV(H3Au)2

Alexandria ALEX

Alex-ID: agm007686563 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaV(H3Au)2
Alex-ID
agm007686563
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.11
ų
Cell a
4.8035
Å
Cell b
4.8035
Å
Cell c
5.9054
Å
α angle
65.73
°
β angle
114.27
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV(H3Au)2
La
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-42.7391
eV
Raw total energy
-42.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
2.8073
Total magnetisation
1.8234
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

LaH3 VH2 La14Au51 H6Au

Computed at

2025-05-27 20:36:45

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: agm007686563).

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 agm007686563
data_agm007686563
_cell_length_a     4.80351
_cell_length_b     4.80351
_cell_length_c     5.90543
_cell_angle_alpha  65.73240
_cell_angle_beta   114.26760
_cell_angle_gamma  119.72502
_cell_volume       104.11368
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.86496 0.53710 0.28753 1.00000
  H2 H 0.46290 0.13504 0.28753 1.00000
  H3 H 0.53892 0.46108 0.71332 1.00000
  H4 H 0.13504 0.46290 0.71247 1.00000
  H5 H 0.53710 0.86496 0.71247 1.00000
  H6 H 0.46108 0.53892 0.28668 1.00000
  Au1 Au 0.20824 0.79176 0.12660 1.00000
  Au2 Au 0.79176 0.20824 0.87340 1.00000
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