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ZrGaH

Alexandria ALEX

Alex-ID: agm003073006 · Space group: Cmcm (#63)

Basic Information

Formula
ZrGaH
Alex-ID
agm003073006
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.62
ų
Cell a
5.3589
Å
Cell b
8.1270
Å
Cell c
3.8947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGaH
H
4.00 · 33.3%
Ga
4.00 · 33.3%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-64.3821
eV
Raw total energy
-64.3821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
2.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_458_spg63

Decomposition

ZrGa2 ZrH2

Computed at

2015-08-30 01:36:18

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: agm003073006).

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 agm003073006
data_agm003073006
_cell_length_a     5.35888
_cell_length_b     8.12704
_cell_length_c     3.89468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.62088
_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
  H1 H 0.77659 0.25000 1.00000 1.00000
  H2 H 0.72341 0.75000 0.50000 1.00000
  H3 H 0.22341 0.75000 0.00000 1.00000
  H4 H 0.27659 0.25000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.40889 0.25000 0.00000 1.00000
  Zr2 Zr 0.09111 0.75000 0.50000 1.00000
  Zr3 Zr 0.59111 0.75000 1.00000 1.00000
  Zr4 Zr 0.90889 0.25000 0.50000 1.00000
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