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Zn3GaRh3

Alexandria ALEX

Alex-ID: agm005991958 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3GaRh3
Alex-ID
agm005991958
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.65
ų
Cell a
5.9747
Å
Cell b
5.9747
Å
Cell c
5.9302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3GaRh3
Zn
6.00 · 42.9%
Ga
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.4573
eV/atom
Corrected total energy
-64.2395
eV
Raw total energy
-64.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
6.8772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Zn2Rh ZnGaRh2

Computed at

2023-08-07 00:46:48.909270

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: agm005991958).

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 agm005991958
data_agm005991958
_cell_length_a     5.97471
_cell_length_b     5.97471
_cell_length_c     5.93019
_cell_angle_alpha  89.99978
_cell_angle_beta   89.99979
_cell_angle_gamma  88.93657
_cell_volume       211.65444
_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 0.26170 0.26170 0.50000 1.00000
  Zn2 Zn 0.26188 0.73812 0.50000 1.00000
  Zn3 Zn 0.73812 0.26188 0.50000 1.00000
  Zn4 Zn 0.26442 0.73558 1.00000 1.00000
  Zn5 Zn 0.73558 0.26442 0.00000 1.00000
  Zn6 Zn 0.73830 0.73830 0.50000 1.00000
  Ga1 Ga 0.24323 0.24323 1.00000 1.00000
  Ga2 Ga 0.75677 0.75677 0.00000 1.00000
  Rh1 Rh 1.00000 1.00000 0.74676 1.00000
  Rh2 Rh 0.50000 0.00000 0.24717 1.00000
  Rh3 Rh 0.00000 0.50000 0.24717 1.00000
  Rh4 Rh 0.50000 1.00000 0.75283 1.00000
  Rh5 Rh 1.00000 0.50000 0.75283 1.00000
  Rh6 Rh 0.00000 0.00000 0.25324 1.00000
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