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MgZn2Rh3

Alexandria ALEX

Alex-ID: agm017246203 · Space group: Cmmm (#65)

Basic Information

Formula
MgZn2Rh3
Alex-ID
agm017246203
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.76
ų
Cell a
6.8324
Å
Cell b
6.8324
Å
Cell c
6.0981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2Rh3
Mg
2.00 · 16.7%
Zn
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4226
eV/atom
Corrected total energy
-57.4820
eV
Raw total energy
-57.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
10.0788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

MgZn2Rh3

Computed at

2024-09-30 12:43:27.159974

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: agm017246203).

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 agm017246203
data_agm017246203
_cell_length_a     6.83242
_cell_length_b     6.83242
_cell_length_c     6.09812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14129
_cell_volume       170.75862
_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 0.33326 0.66674 0.50000 1.00000
  Mg2 Mg 0.66674 0.33326 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33240 0.66760 0.00000 1.00000
  Zn4 Zn 0.66760 0.33240 0.00000 1.00000
  Rh1 Rh 0.83546 0.16454 0.24110 1.00000
  Rh2 Rh 0.50000 0.50000 0.75694 1.00000
  Rh3 Rh 0.16454 0.83546 0.75890 1.00000
  Rh4 Rh 0.83546 0.16454 0.75890 1.00000
  Rh5 Rh 0.16454 0.83546 0.24110 1.00000
  Rh6 Rh 0.50000 0.50000 0.24306 1.00000
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