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ZnGa2Rh3

Alexandria ALEX

Alex-ID: agm042642525 · Space group: P-3m1 (#164)

Basic Information

Formula
ZnGa2Rh3
Alex-ID
agm042642525
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
166.33
ų
Cell a
4.2754
Å
Cell b
4.2754
Å
Cell c
10.5071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Rh3
Zn
2.00 · 16.7%
Ga
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.6536
eV/atom
Corrected total energy
-66.6253
eV
Raw total energy
-66.6253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

ZnGa2Rh3

Computed at

2024-09-13 12:42:01.689936

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: agm042642525).

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 agm042642525
data_agm042642525
_cell_length_a     4.27538
_cell_length_b     4.27538
_cell_length_c     10.50709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.32724
_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 0.33333 0.66667 0.66716 1.00000
  Zn2 Zn 0.66667 0.33333 0.33284 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.33333 0.66667 0.17219 1.00000
  Ga3 Ga 0.66667 0.33333 0.82781 1.00000
  Ga4 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.41726 1.00000
  Rh2 Rh 0.66667 0.33333 0.07924 1.00000
  Rh3 Rh 0.00000 0.00000 0.75414 1.00000
  Rh4 Rh 0.00000 0.00000 0.24586 1.00000
  Rh5 Rh 0.33333 0.66667 0.92076 1.00000
  Rh6 Rh 0.66667 0.33333 0.58274 1.00000
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