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V3GaHN

Alexandria ALEX

Alex-ID: agm073033014 · Space group: Cmcm (#63)

Basic Information

Formula
V3GaHN
Alex-ID
agm073033014
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.49
ų
Cell a
5.4702
Å
Cell b
5.4702
Å
Cell c
8.0763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3GaHN
V
6.00 · 50.0%
Ga
2.00 · 16.7%
H
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.6660
eV/atom
Corrected total energy
-91.1469
eV
Raw total energy
-91.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
9.8172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

V3H2N V3GaH3 V2N V2Ga5

Computed at

2024-10-29 02:19:37

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: agm073033014).

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 agm073033014
data_agm073033014
_cell_length_a     5.47018
_cell_length_b     5.47018
_cell_length_c     8.07634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.99388
_cell_volume       124.49006
_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
  V1 V 0.62720 0.37280 0.03703 1.00000
  V2 V 0.37280 0.62720 0.96297 1.00000
  V3 V 0.37280 0.62720 0.53703 1.00000
  V4 V 0.62720 0.37280 0.46297 1.00000
  V5 V 0.97108 0.02892 0.25000 1.00000
  V6 V 0.02892 0.97108 0.75000 1.00000
  Ga1 Ga 0.73651 0.26349 0.75000 1.00000
  Ga2 Ga 0.26349 0.73651 0.25000 1.00000
  H1 H 0.57116 0.42884 0.25000 1.00000
  H2 H 0.42884 0.57116 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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