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PmPr5Sn6

Alexandria ALEX

Alex-ID: agm003676434 · Space group: Cmmm (#65)

Basic Information

Formula
PmPr5Sn6
Alex-ID
agm003676434
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
348.51
ų
Cell a
10.4361
Å
Cell b
5.0083
Å
Cell c
8.0001
Å
α angle
71.76
°
β angle
81.37
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5Sn6
Pm
1.00 · 8.3%
Pr
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.6735
eV/atom
Corrected total energy
-60.7695
eV
Raw total energy
-60.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.6137
Total magnetisation
0.0089
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrSn PmSn

Computed at

2022-04-28 04:58:25.545342

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: agm003676434).

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 agm003676434
data_agm003676434
_cell_length_a     10.43614
_cell_length_b     5.00829
_cell_length_c     8.00008
_cell_angle_alpha  71.75896
_cell_angle_beta   81.36854
_cell_angle_gamma  61.34989
_cell_volume       348.50656
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.16673 0.66655 1.00000
  Pr2 Pr 1.00000 0.33390 0.33219 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.66610 0.66781 1.00000
  Pr5 Pr 0.50000 0.83327 0.33345 1.00000
  Sn1 Sn 0.75105 0.08325 0.33153 1.00000
  Sn2 Sn 0.24895 0.58522 0.33153 1.00000
  Sn3 Sn 0.24888 0.25102 1.00000 1.00000
  Sn4 Sn 0.75112 0.74898 0.00000 1.00000
  Sn5 Sn 0.75105 0.41478 0.66847 1.00000
  Sn6 Sn 0.24895 0.91675 0.66847 1.00000
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