Navigation

HEAS Data Platform · Materials Science Database

ZnGa2Rh

Alexandria ALEX

Alex-ID: agm005778044 · Space group: Cmcm (#63)

Basic Information

Formula
ZnGa2Rh
Alex-ID
agm005778044
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.13
ų
Cell a
5.2412
Å
Cell b
4.2559
Å
Cell c
6.4535
Å
α angle
71.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Rh
Zn
2.00 · 25.0%
Ga
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-31.6940
eV
Raw total energy
-31.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
2.3222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1003_spg11

Decomposition

Ga17Rh10 Zn53Rh7 Ga3Rh

Computed at

2023-07-13 18:23:06.211605

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: agm005778044).

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 agm005778044
data_agm005778044
_cell_length_a     5.24124
_cell_length_b     4.25588
_cell_length_c     6.45352
_cell_angle_alpha  71.02317
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       136.12873
_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 0.75000 0.92640 0.14353 1.00000
  Zn2 Zn 0.25000 0.07357 0.85650 1.00000
  Ga1 Ga 0.00580 0.66933 0.66270 1.00000
  Ga2 Ga 0.99420 0.33064 0.33734 1.00000
  Ga3 Ga 0.50580 0.33064 0.33734 1.00000
  Ga4 Ga 0.49420 0.66933 0.66270 1.00000
  Rh1 Rh 0.75000 0.13748 0.72691 1.00000
  Rh2 Rh 0.25000 0.86248 0.27312 1.00000
Get direct link