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ZnGaH

Alexandria ALEX

Alex-ID: agm002087697 · Space group: Cm (#8)

Basic Information

Formula
ZnGaH
Alex-ID
agm002087697
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.90
ų
Cell a
2.6778
Å
Cell b
5.5451
Å
Cell c
5.9273
Å
α angle
101.61
°
β angle
102.77
°
γ angle
104.65
°

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
0.1702
eV/atom
Formation energy
0.1465
eV/atom
Corrected total energy
-14.2158
eV
Raw total energy
-14.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
0.8504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5883_spg8

Decomposition

Zn2Ga7 Zn ZnH2

Computed at

2021-11-09 15:08:55.904064

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: agm002087697).

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 agm002087697
data_agm002087697
_cell_length_a     2.67776
_cell_length_b     5.54510
_cell_length_c     5.92727
_cell_angle_alpha  101.61464
_cell_angle_beta   102.77168
_cell_angle_gamma  104.65045
_cell_volume       79.89676
_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 0.57957 0.62015 0.75858 1.00000
  Zn2 Zn 0.21425 0.99955 0.63143 1.00000
  Ga1 Ga 0.67381 0.37411 0.19326 1.00000
  Ga2 Ga 0.43379 0.86807 0.19100 1.00000
  H1 H 0.46293 0.31200 0.83257 1.00000
  H2 H 0.89619 0.48377 0.54119 1.00000
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