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Mn4Al3SnRh8

Alexandria ALEX

Alex-ID: agm046984030 · Space group: R-3m (#166)

Basic Information

Formula
Mn4Al3SnRh8
Alex-ID
agm046984030
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.63
ų
Cell a
14.3426
Å
Cell b
14.3426
Å
Cell c
14.3426
Å
α angle
17.30
°
β angle
17.30
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Al3SnRh8
Mn
4.00 · 25.0%
Al
3.00 · 18.8%
Sn
1.00 · 6.3%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.6267
eV/atom
Corrected total energy
-120.7559
eV
Raw total energy
-120.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.6233
Total magnetisation
17.2804
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

MnAlRh2 Mn2AlSnRh4

Computed at

2024-09-14 12:23:47.979025

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: agm046984030).

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 agm046984030
data_agm046984030
_cell_length_a     14.34260
_cell_length_b     14.34260
_cell_length_c     14.34260
_cell_angle_alpha  17.29834
_cell_angle_beta   17.29834
_cell_angle_gamma  17.29834
_cell_volume       227.62900
_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 0.87411 0.87411 0.87411 1.00000
  Mn2 Mn 0.62293 0.62293 0.62293 1.00000
  Mn3 Mn 0.37707 0.37707 0.37707 1.00000
  Mn4 Mn 0.12589 0.12589 0.12589 1.00000
  Al1 Al 0.75160 0.75160 0.75160 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.24840 0.24840 0.24840 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.81287 0.81287 0.81287 1.00000
  Rh2 Rh 0.56152 0.56152 0.56152 1.00000
  Rh3 Rh 0.31046 0.31046 0.31046 1.00000
  Rh4 Rh 0.06476 0.06476 0.06476 1.00000
  Rh5 Rh 0.18713 0.18713 0.18713 1.00000
  Rh6 Rh 0.93524 0.93524 0.93524 1.00000
  Rh7 Rh 0.68954 0.68954 0.68954 1.00000
  Rh8 Rh 0.43848 0.43848 0.43848 1.00000
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