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MnZn3Rh4

Alexandria ALEX

Alex-ID: agm013499441 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
MnZn3Rh4
Alex-ID
agm013499441
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.14
ų
Cell a
6.7641
Å
Cell b
6.7641
Å
Cell c
6.7641
Å
α angle
143.25
°
β angle
143.25
°
γ angle
52.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn3Rh4
Mn
1.00 · 12.5%
Zn
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-45.1969
eV
Raw total energy
-45.1969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.0635
Total magnetisation
3.3764
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MnZn3Rh4

Computed at

2024-10-15 22:20:26.558427

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: agm013499441).

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 agm013499441
data_agm013499441
_cell_length_a     6.76412
_cell_length_b     6.76412
_cell_length_c     6.76412
_cell_angle_alpha  143.24564
_cell_angle_beta   143.24564
_cell_angle_gamma  52.95683
_cell_volume       110.13764
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.24981 0.24981 0.00000 1.00000
  Zn3 Zn 0.75019 0.75019 0.00000 1.00000
  Rh1 Rh 0.62419 0.12419 0.50000 1.00000
  Rh2 Rh 0.37581 0.87581 0.50000 1.00000
  Rh3 Rh 0.87581 0.37581 0.50000 1.00000
  Rh4 Rh 0.12419 0.62419 0.50000 1.00000
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