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Pr2Mn3SnN6

Alexandria ALEX

Alex-ID: agm033320937 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Mn3SnN6
Alex-ID
agm033320937
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.41
ų
Cell a
7.5613
Å
Cell b
7.5613
Å
Cell c
6.2831
Å
α angle
88.80
°
β angle
88.80
°
γ angle
24.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mn3SnN6
Pr
2.00 · 16.7%
Mn
3.00 · 25.0%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.5935
eV/atom
Corrected total energy
-95.9168
eV
Raw total energy
-95.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.8023
Total magnetisation
2.4979
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

Pr2MnN4 MnN Sn

Computed at

2024-10-15 13:04:47.053345

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: agm033320937).

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 agm033320937
data_agm033320937
_cell_length_a     7.56135
_cell_length_b     7.56135
_cell_length_c     6.28308
_cell_angle_alpha  88.79686
_cell_angle_beta   88.79686
_cell_angle_gamma  24.40858
_cell_volume       148.41357
_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 0.80984 0.80984 0.74697 1.00000
  Pr2 Pr 0.19016 0.19016 0.25303 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.87171 0.87171 0.22750 1.00000
  Mn3 Mn 0.12829 0.12829 0.77250 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.35097 0.35097 0.44121 1.00000
  N2 N 0.64506 0.64506 0.97016 1.00000
  N3 N 0.64903 0.64903 0.55879 1.00000
  N4 N 0.00797 0.00797 0.24863 1.00000
  N5 N 0.99203 0.99203 0.75137 1.00000
  N6 N 0.35494 0.35494 0.02984 1.00000
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