Navigation

HEAS Data Platform · Materials Science Database

Mg3Zn2Rh3

Alexandria ALEX

Alex-ID: agm009196196 · Space group: Immm (#71)

Basic Information

Formula
Mg3Zn2Rh3
Alex-ID
agm009196196
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.90
ų
Cell a
9.2039
Å
Cell b
9.2039
Å
Cell c
9.2039
Å
α angle
159.96
°
β angle
153.07
°
γ angle
33.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zn2Rh3
Mg
3.00 · 37.5%
Zn
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4383
eV/atom
Corrected total energy
-32.9008
eV
Raw total energy
-32.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_229_spg2

Decomposition

MgZnRh MgZn6Rh5 Mg6ZnRh5

Computed at

2024-04-22 17:37:37.677404

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: agm009196196).

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 agm009196196
data_agm009196196
_cell_length_a     9.20389
_cell_length_b     9.20389
_cell_length_c     9.20389
_cell_angle_alpha  159.95617
_cell_angle_beta   153.07409
_cell_angle_gamma  33.79597
_cell_volume       120.90125
_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
  Mg1 Mg 0.87994 0.37994 0.50000 1.00000
  Mg2 Mg 0.12006 0.62006 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.24985 0.24985 0.00000 1.00000
  Zn2 Zn 0.75015 0.75015 0.00000 1.00000
  Rh1 Rh 0.36575 0.86575 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.63425 0.13425 0.50000 1.00000
Get direct link