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MgZr(ZnRh2)2

Alexandria ALEX

Alex-ID: agm030657646 · Space group: R-3m (#166)

Basic Information

Formula
MgZr(ZnRh2)2
Alex-ID
agm030657646
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.05
ų
Cell a
7.6016
Å
Cell b
7.6016
Å
Cell c
7.6016
Å
α angle
33.79
°
β angle
33.79
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr(ZnRh2)2
Mg
1.00 · 12.5%
Zr
1.00 · 12.5%
Zn
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-47.1029
eV
Raw total energy
-47.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0846
eV
DOS at Fermi level
4.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Mg3ZrRh4 ZrZn3Rh4

Computed at

2024-11-02 01:49:14.570197

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: agm030657646).

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 agm030657646
data_agm030657646
_cell_length_a     7.60159
_cell_length_b     7.60159
_cell_length_c     7.60159
_cell_angle_alpha  33.78853
_cell_angle_beta   33.78853
_cell_angle_gamma  33.78853
_cell_volume       121.05254
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.74845 0.74845 0.74845 1.00000
  Zn2 Zn 0.25155 0.25155 0.25155 1.00000
  Rh1 Rh 0.37447 0.37447 0.37447 1.00000
  Rh2 Rh 0.87615 0.87615 0.87615 1.00000
  Rh3 Rh 0.12385 0.12385 0.12385 1.00000
  Rh4 Rh 0.62553 0.62553 0.62553 1.00000
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