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LaV(InH4)2

Alexandria ALEX

Alex-ID: agm007226041 · Space group: P-3m1 (#164)

Basic Information

Formula
LaV(InH4)2
Alex-ID
agm007226041
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.48
ų
Cell a
4.6940
Å
Cell b
4.6952
Å
Cell c
6.6251
Å
α angle
90.04
°
β angle
89.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV(InH4)2
La
1.00 · 8.3%
V
1.00 · 8.3%
In
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-47.4691
eV
Raw total energy
-47.4691
eV

Electronic Structure

Indirect band gap
0.2465
eV
Direct band gap
0.3267
eV
DOS at Fermi level
2.5894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1109_spg1

Decomposition

VH2 LaH3 In InH2

Computed at

2024-01-28 18:17:41.883660

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: agm007226041).

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 agm007226041
data_agm007226041
_cell_length_a     4.69399
_cell_length_b     4.69523
_cell_length_c     6.62510
_cell_angle_alpha  90.03787
_cell_angle_beta   89.96911
_cell_angle_gamma  119.97378
_cell_volume       126.48433
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33332 0.66645 0.86692 1.00000
  In2 In 0.66668 0.33355 0.13308 1.00000
  H1 H 0.15209 0.84928 0.19222 1.00000
  H2 H 0.30309 0.15171 0.80767 1.00000
  H3 H 0.15082 0.30309 0.19237 1.00000
  H4 H 0.84791 0.15072 0.80778 1.00000
  H5 H 0.69691 0.84829 0.19233 1.00000
  H6 H 0.84918 0.69691 0.80763 1.00000
  H7 H 0.66661 0.33393 0.44397 1.00000
  H8 H 0.33339 0.66607 0.55603 1.00000
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