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PrMn3Si2

Alexandria ALEX

Alex-ID: agm005807043 · Space group: C2/m (#12)

Basic Information

Formula
PrMn3Si2
Alex-ID
agm005807043
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.40
ų
Cell a
3.9007
Å
Cell b
7.6754
Å
Cell c
7.2654
Å
α angle
113.67
°
β angle
90.00
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn3Si2
Pr
2.00 · 16.7%
Mn
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-91.2209
eV
Raw total energy
-91.2209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.7908
Total magnetisation
4.2336
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Pr(MnSi)2 Pr(Mn2Si)2

Computed at

2023-08-24 22:36:55.370851

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: agm005807043).

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 agm005807043
data_agm005807043
_cell_length_a     3.90068
_cell_length_b     7.67539
_cell_length_c     7.26540
_cell_angle_alpha  113.66759
_cell_angle_beta   90.00000
_cell_angle_gamma  104.72045
_cell_volume       191.40372
_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 0.85332 0.70664 0.93840 1.00000
  Pr2 Pr 0.14668 0.29336 0.06160 1.00000
  Mn1 Mn 0.31270 0.62540 0.53583 1.00000
  Mn2 Mn 0.95830 0.91659 0.60785 1.00000
  Mn3 Mn 0.58061 0.16122 0.62502 1.00000
  Mn4 Mn 0.41939 0.83878 0.37498 1.00000
  Mn5 Mn 0.04170 0.08341 0.39215 1.00000
  Mn6 Mn 0.68730 0.37460 0.46417 1.00000
  Si1 Si 0.47876 0.95752 0.80992 1.00000
  Si2 Si 0.52124 0.04248 0.19008 1.00000
  Si3 Si 0.80703 0.61407 0.31964 1.00000
  Si4 Si 0.19297 0.38593 0.68036 1.00000
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