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Pr3(MnSn)4

Alexandria ALEX

Alex-ID: agm005508466 · Space group: Immm (#71)

Basic Information

Formula
Pr3(MnSn)4
Alex-ID
agm005508466
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.25
ų
Cell a
8.7760
Å
Cell b
8.7760
Å
Cell c
8.7760
Å
α angle
149.36
°
β angle
130.12
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MnSn)4
Pr
3.00 · 27.3%
Mn
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.2843
eV/atom
Corrected total energy
-70.1687
eV
Raw total energy
-70.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.1793
Total magnetisation
15.0734
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Pr3Sn4 Mn

Computed at

2023-03-15 10:49:48.796971

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: agm005508466).

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 agm005508466
data_agm005508466
_cell_length_a     8.77596
_cell_length_b     8.77596
_cell_length_c     8.77596
_cell_angle_alpha  149.36386
_cell_angle_beta   130.11806
_cell_angle_gamma  59.68289
_cell_volume       261.24558
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.87203 0.87203 0.00000 1.00000
  Pr3 Pr 0.12797 0.12797 0.00000 1.00000
  Mn1 Mn 0.85991 0.67331 0.18660 1.00000
  Mn2 Mn 0.48671 0.67331 0.81340 1.00000
  Mn3 Mn 0.51329 0.32669 0.18660 1.00000
  Mn4 Mn 0.14009 0.32669 0.81340 1.00000
  Sn1 Sn 0.28436 0.78436 0.50000 1.00000
  Sn2 Sn 0.71564 0.21564 0.50000 1.00000
  Sn3 Sn 0.19979 0.50000 0.69979 1.00000
  Sn4 Sn 0.80021 0.50000 0.30021 1.00000
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