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Mg3Zn2Rh

Alexandria ALEX

Alex-ID: agm005692878 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Zn2Rh
Alex-ID
agm005692878
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.68
ų
Cell a
3.1613
Å
Cell b
4.3864
Å
Cell c
8.1712
Å
α angle
104.70
°
β angle
100.34
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zn2Rh
Mg
3.00 · 50.0%
Zn
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-16.0491
eV
Raw total energy
-16.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_973_spg44

Decomposition

Mg2Zn3Rh Mg4ZnRh

Computed at

2023-08-22 15:28:14.245432

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: agm005692878).

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 agm005692878
data_agm005692878
_cell_length_a     3.16130
_cell_length_b     4.38641
_cell_length_c     8.17117
_cell_angle_alpha  104.70330
_cell_angle_beta   100.33626
_cell_angle_gamma  90.13248
_cell_volume       107.68225
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.81959 0.31174 0.62380 1.00000
  Mg3 Mg 0.18041 0.68826 0.37620 1.00000
  Zn1 Zn 0.37773 0.86733 0.74040 1.00000
  Zn2 Zn 0.62227 0.13267 0.25960 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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