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PrMn3(SnRh2)4

Alexandria ALEX

Alex-ID: agm050732223 · Space group: R-3m (#166)

Basic Information

Formula
PrMn3(SnRh2)4
Alex-ID
agm050732223
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.36
ų
Cell a
16.0386
Å
Cell b
16.0386
Å
Cell c
16.0386
Å
α angle
15.94
°
β angle
15.94
°
γ angle
15.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn3(SnRh2)4
Pr
1.00 · 6.3%
Mn
3.00 · 18.8%
Sn
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5018
eV/atom
Corrected total energy
-115.1439
eV
Raw total energy
-115.1439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5214
Total magnetisation
13.5264
μB

Additional Information

Prototype ID

AB3C4D8_104_spg166

Decomposition

Pr2Sn3Rh4 MnSnRh2 PrRh2

Computed at

2024-09-20 17:22:36.861857

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: agm050732223).

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 agm050732223
data_agm050732223
_cell_length_a     16.03864
_cell_length_b     16.03864
_cell_length_c     16.03864
_cell_angle_alpha  15.94430
_cell_angle_beta   15.94430
_cell_angle_gamma  15.94430
_cell_volume       271.36449
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75737 0.75737 0.75737 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24263 0.24263 0.24263 1.00000
  Sn1 Sn 0.87195 0.87195 0.87195 1.00000
  Sn2 Sn 0.61585 0.61585 0.61585 1.00000
  Sn3 Sn 0.38415 0.38415 0.38415 1.00000
  Sn4 Sn 0.12805 0.12805 0.12805 1.00000
  Rh1 Rh 0.18533 0.18533 0.18533 1.00000
  Rh2 Rh 0.92884 0.92884 0.92884 1.00000
  Rh3 Rh 0.70348 0.70348 0.70348 1.00000
  Rh4 Rh 0.44265 0.44265 0.44265 1.00000
  Rh5 Rh 0.55735 0.55735 0.55735 1.00000
  Rh6 Rh 0.29652 0.29652 0.29652 1.00000
  Rh7 Rh 0.07116 0.07116 0.07116 1.00000
  Rh8 Rh 0.81467 0.81467 0.81467 1.00000
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