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Pr2Y(MnSi)6

Alexandria ALEX

Alex-ID: agm020463521 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Y(MnSi)6
Alex-ID
agm020463521
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.69
ų
Cell a
15.9758
Å
Cell b
15.9758
Å
Cell c
15.9758
Å
α angle
165.79
°
β angle
165.79
°
γ angle
20.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y(MnSi)6
Pr
2.00 · 13.3%
Y
1.00 · 6.7%
Mn
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.5707
eV/atom
Corrected total energy
-112.1474
eV
Raw total energy
-112.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8771
Total magnetisation
10.7181
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Y(MnSi)2 Pr(MnSi)2

Computed at

2024-11-03 03:56:48.223947

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: agm020463521).

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 agm020463521
data_agm020463521
_cell_length_a     15.97578
_cell_length_b     15.97578
_cell_length_c     15.97578
_cell_angle_alpha  165.78935
_cell_angle_beta   165.78935
_cell_angle_gamma  20.14908
_cell_volume       245.69283
_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 0.33444 0.33444 0.00000 1.00000
  Pr2 Pr 0.66556 0.66556 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.41882 0.91882 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Mn3 Mn 0.08118 0.58118 0.50000 1.00000
  Mn4 Mn 0.91882 0.41882 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.58118 0.08118 0.50000 1.00000
  Si1 Si 0.46045 0.46045 0.00000 1.00000
  Si2 Si 0.79195 0.79195 0.00000 1.00000
  Si3 Si 0.12325 0.12325 0.00000 1.00000
  Si4 Si 0.87675 0.87675 0.00000 1.00000
  Si5 Si 0.20805 0.20805 0.00000 1.00000
  Si6 Si 0.53955 0.53955 0.00000 1.00000
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