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HEAS Data Platform · Materials Science Database

MgZn5Rh6

Alexandria ALEX

Alex-ID: agm063841145 · Space group: Cmmm (#65)

Basic Information

Formula
MgZn5Rh6
Alex-ID
agm063841145
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.01
ų
Cell a
6.7910
Å
Cell b
6.7910
Å
Cell c
6.0768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn5Rh6
Mg
1.00 · 8.3%
Zn
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-56.9602
eV
Raw total energy
-56.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
11.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_169_spg2

Decomposition

MgZn5Rh6

Computed at

2024-11-02 01:51:37.376477

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: agm063841145).

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 agm063841145
data_agm063841145
_cell_length_a     6.79100
_cell_length_b     6.79100
_cell_length_c     6.07685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16708
_cell_volume       168.00554
_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
  Zn1 Zn 0.16610 0.83390 0.50000 1.00000
  Zn2 Zn 0.83570 0.16430 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.16430 0.83570 0.00000 1.00000
  Zn5 Zn 0.83390 0.16610 0.50000 1.00000
  Rh1 Rh 0.33066 0.66934 0.74784 1.00000
  Rh2 Rh 0.33066 0.66934 0.25216 1.00000
  Rh3 Rh 0.00000 0.00000 0.25740 1.00000
  Rh4 Rh 0.00000 0.00000 0.74260 1.00000
  Rh5 Rh 0.66934 0.33066 0.74784 1.00000
  Rh6 Rh 0.66934 0.33066 0.25216 1.00000
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