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MnZn5Rh4

Alexandria ALEX

Alex-ID: agm006129092 · Space group: C2/m (#12)

Basic Information

Formula
MnZn5Rh4
Alex-ID
agm006129092
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.14
ų
Cell a
4.2737
Å
Cell b
5.2272
Å
Cell c
6.8380
Å
α angle
105.64
°
β angle
108.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn5Rh4
Mn
1.00 · 10.0%
Zn
5.00 · 50.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-48.4191
eV
Raw total energy
-48.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5286
Total magnetisation
4.2804
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Zn4Rh3 Mn MnRh

Computed at

2023-10-17 14:30:40

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: agm006129092).

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 agm006129092
data_agm006129092
_cell_length_a     4.27373
_cell_length_b     5.22716
_cell_length_c     6.83803
_cell_angle_alpha  105.64225
_cell_angle_beta   108.20975
_cell_angle_gamma  90.00000
_cell_volume       139.13941
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29621 0.19385 0.59242 1.00000
  Zn2 Zn 0.10346 0.38281 0.20691 1.00000
  Zn3 Zn 0.89654 0.61719 0.79309 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Zn5 Zn 0.70379 0.80615 0.40758 1.00000
  Rh1 Rh 0.69940 0.30020 0.39881 1.00000
  Rh2 Rh 0.09573 0.87662 0.19146 1.00000
  Rh3 Rh 0.30060 0.69980 0.60119 1.00000
  Rh4 Rh 0.90427 0.12338 0.80854 1.00000
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