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MnZn3Rh4

Alexandria ALEX

Alex-ID: agm017208529 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnZn3Rh4
Alex-ID
agm017208529
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.81
ų
Cell a
4.2603
Å
Cell b
4.2603
Å
Cell c
6.0498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0000
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-45.2449
eV
Raw total energy
-45.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6719
Total magnetisation
2.9377
μB

Additional Information

Prototype ID

AB3C4_10_spg215

Decomposition

MnZn3Rh4

Computed at

2024-10-14 09:47:41.424521

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: agm017208529).

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 agm017208529
data_agm017208529
_cell_length_a     4.26032
_cell_length_b     4.26032
_cell_length_c     6.04983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.80609
_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 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.25229 1.00000
  Rh2 Rh 0.00000 0.50000 0.74771 1.00000
  Rh3 Rh 0.50000 0.00000 0.25229 1.00000
  Rh4 Rh 0.50000 0.00000 0.74771 1.00000
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