Navigation

HEAS Data Platform · Materials Science Database

Zn5GaRh2

Alexandria ALEX

Alex-ID: agm006019558 · Space group: Cmcm (#63)

Basic Information

Formula
Zn5GaRh2
Alex-ID
agm006019558
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.65
ų
Cell a
4.0829
Å
Cell b
6.4321
Å
Cell c
10.5464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5GaRh2
Zn
10.00 · 62.5%
Ga
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-51.1271
eV
Raw total energy
-51.1271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_508_spg63

Decomposition

Ga17Rh10 Zn53Rh7 Zn3Rh

Computed at

2023-09-06 07:32:53

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: agm006019558).

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 agm006019558
data_agm006019558
_cell_length_a     4.08293
_cell_length_b     6.43212
_cell_length_c     10.54641
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  108.50492
_cell_volume       262.64847
_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 0.89520 0.79040 0.86682 1.00000
  Zn2 Zn 0.89520 0.79040 0.63318 1.00000
  Zn3 Zn 0.31536 0.63073 0.50016 1.00000
  Zn4 Zn 0.31536 0.63073 0.99984 1.00000
  Zn5 Zn 0.72631 0.45262 0.25000 1.00000
  Zn6 Zn 0.27369 0.54738 0.75000 1.00000
  Zn7 Zn 0.68464 0.36927 0.49984 1.00000
  Zn8 Zn 0.68464 0.36927 0.00016 1.00000
  Zn9 Zn 0.10480 0.20960 0.13318 1.00000
  Zn10 Zn 0.10480 0.20960 0.36682 1.00000
  Ga1 Ga 0.58097 0.16193 0.75000 1.00000
  Ga2 Ga 0.41903 0.83807 0.25000 1.00000
  Rh1 Rh 0.89841 0.79683 0.39090 1.00000
  Rh2 Rh 0.89841 0.79683 0.10910 1.00000
  Rh3 Rh 0.10159 0.20317 0.60910 1.00000
  Rh4 Rh 0.10159 0.20317 0.89090 1.00000
Get direct link