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ZnGaRh

Alexandria ALEX

Alex-ID: agm002385142 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ZnGaRh
Alex-ID
agm002385142
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
133.27
ų
Cell a
2.9812
Å
Cell b
7.1847
Å
Cell c
7.1847
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaRh
Zn
3.00 · 33.3%
Rh
3.00 · 33.3%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.4052
eV/atom
Corrected total energy
-38.6234
eV
Raw total energy
-38.6234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

ZnGa3Rh4 Ga17Rh10 Zn3Rh

Computed at

2019-07-14 20:31:56

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: agm002385142).

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 agm002385142
data_agm002385142
_cell_length_a     2.98115
_cell_length_b     7.18470
_cell_length_c     7.18470
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.26987
_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 0.50000 1.00000 0.61667 1.00000
  Zn2 Zn 0.50000 0.61667 0.00000 1.00000
  Zn3 Zn 0.50000 0.38333 0.38333 1.00000
  Rh1 Rh 0.00000 0.33333 0.66667 1.00000
  Rh2 Rh 0.00000 0.66667 0.33333 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.71002 0.71002 1.00000
  Ga2 Ga 0.00000 0.28998 0.00000 1.00000
  Ga3 Ga 0.00000 1.00000 0.28998 1.00000
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