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ZnGaH

Alexandria ALEX

Alex-ID: agm005690380 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnGaH
Alex-ID
agm005690380
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
93.61
ų
Cell a
4.6444
Å
Cell b
13.3960
Å
Cell c
8.2194
Å
α angle
156.92
°
β angle
90.00
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaH
Zn
2.00 · 33.3%
Ga
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-14.8827
eV
Raw total energy
-14.8827
eV

Electronic Structure

Indirect band gap
0.1193
eV
Direct band gap
0.4534
eV
DOS at Fermi level
0.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9920_spg40

Decomposition

Zn2Ga7 Zn ZnH2

Computed at

2023-06-19 09:53:22.355447

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: agm005690380).

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 agm005690380
data_agm005690380
_cell_length_a     4.64442
_cell_length_b     13.39604
_cell_length_c     8.21939
_cell_angle_alpha  156.91505
_cell_angle_beta   90.00315
_cell_angle_gamma  110.28541
_cell_volume       93.60592
_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 0.96706 0.21643 0.87504 1.00000
  Zn2 Zn 0.03294 0.78357 0.12496 1.00000
  Ga1 Ga 0.97337 0.22388 0.28754 1.00000
  Ga2 Ga 0.02663 0.77612 0.71246 1.00000
  H1 H 0.21388 0.96402 0.19070 1.00000
  H2 H 0.78612 0.03598 0.80930 1.00000
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