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Pr(Mn2Sn3)2

Alexandria ALEX

Alex-ID: agm002288231 · Space group: I-42m (#121)

Basic Information

Formula
Pr(Mn2Sn3)2
Alex-ID
agm002288231
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
226.31
ų
Cell a
6.8717
Å
Cell b
6.8715
Å
Cell c
6.8218
Å
α angle
120.19
°
β angle
120.19
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Mn2Sn3)2
Pr
1.00 · 9.1%
Mn
4.00 · 36.4%
Sn
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-66.4763
eV
Raw total energy
-66.4763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.7045
Total magnetisation
5.3943
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

MnSn Pr2Sn5 Mn

Computed at

2018-10-24 19:51:40

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: agm002288231).

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 agm002288231
data_agm002288231
_cell_length_a     6.87173
_cell_length_b     6.87150
_cell_length_c     6.82177
_cell_angle_alpha  120.18712
_cell_angle_beta   120.19000
_cell_angle_gamma  90.07821
_cell_volume       226.30859
_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 0.99937 0.99939 0.99875 1.00000
  Mn1 Mn 0.58599 0.27825 0.86420 1.00000
  Mn2 Mn 0.41520 0.41518 0.13675 1.00000
  Mn3 Mn 0.27823 0.58597 0.86418 1.00000
  Mn4 Mn 0.72161 0.72157 0.13682 1.00000
  Sn1 Sn 0.52346 0.90264 0.42612 1.00000
  Sn2 Sn 0.90268 0.52351 0.42614 1.00000
  Sn3 Sn 0.09812 0.09822 0.57382 1.00000
  Sn4 Sn 0.49978 0.99977 0.99961 1.00000
  Sn5 Sn 0.47578 0.47572 0.57387 1.00000
  Sn6 Sn 0.99983 0.49982 0.99968 1.00000
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