Navigation

HEAS Data Platform · Materials Science Database

MgZnRh

Alexandria ALEX

Alex-ID: agm003201907 · Space group: Amm2 (#38)

Basic Information

Formula
MgZnRh
Alex-ID
agm003201907
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
90.38
ų
Cell a
3.1203
Å
Cell b
6.8932
Å
Cell c
4.3143
Å
α angle
90.01
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnRh
Mg
2.00 · 33.3%
Rh
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-23.0709
eV
Raw total energy
-23.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.6506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

MgZnRh

Computed at

2021-12-03 03:14:02.958905

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: agm003201907).

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 agm003201907
data_agm003201907
_cell_length_a     3.12029
_cell_length_b     6.89324
_cell_length_c     4.31433
_cell_angle_alpha  90.01441
_cell_angle_beta   89.99981
_cell_angle_gamma  103.11507
_cell_volume       90.37593
_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 0.86584 0.11505 0.45858 1.00000
  Mg2 Mg 0.06613 0.51342 0.95794 1.00000
  Rh1 Rh 0.73413 0.84976 0.95820 1.00000
  Rh2 Rh 0.53004 0.44253 0.45794 1.00000
  Zn1 Zn 0.39464 0.17151 0.95866 1.00000
  Zn2 Zn 0.19235 0.76643 0.45810 1.00000
Get direct link