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ZnGaH4

Alexandria ALEX

Alex-ID: agm007485461 · Space group: P1 (#1)

Basic Information

Formula
ZnGaH4
Alex-ID
agm007485461
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.68
ų
Cell a
4.6221
Å
Cell b
5.4672
Å
Cell c
6.2400
Å
α angle
77.37
°
β angle
78.34
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaH4
Zn
2.00 · 16.7%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-33.4315
eV
Raw total energy
-33.4315
eV

Electronic Structure

Indirect band gap
1.7188
eV
Direct band gap
2.0816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4214_spg1

Decomposition

GaH6 Ga ZnH2

Computed at

2024-02-09 14:28:07

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: agm007485461).

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 agm007485461
data_agm007485461
_cell_length_a     4.62210
_cell_length_b     5.46722
_cell_length_c     6.23996
_cell_angle_alpha  77.37391
_cell_angle_beta   78.33510
_cell_angle_gamma  88.15927
_cell_volume       150.68099
_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
  Zn1 Zn 0.36301 0.29071 0.24058 1.00000
  Zn2 Zn 0.47954 0.67944 0.85726 1.00000
  Ga1 Ga 0.94797 0.94043 0.11734 1.00000
  Ga2 Ga 0.58023 0.47008 0.48925 1.00000
  H1 H 0.78085 0.37009 0.66907 1.00000
  H2 H 0.40400 0.71482 0.59272 1.00000
  H3 H 0.26126 0.43394 0.99565 1.00000
  H4 H 0.23199 0.94133 0.91789 1.00000
  H5 H 0.69660 0.14770 0.09688 1.00000
  H6 H 0.76550 0.78447 0.91263 1.00000
  H7 H 0.12069 0.05130 0.30874 1.00000
  H8 H 0.86836 0.67570 0.30199 1.00000
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