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Pm5PrSn6

Alexandria ALEX

Alex-ID: agm003676433 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5PrSn6
Alex-ID
agm003676433
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
339.76
ų
Cell a
10.3357
Å
Cell b
4.9674
Å
Cell c
7.9419
Å
α angle
71.78
°
β angle
81.37
°
γ angle
61.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PrSn6
Pm
5.00 · 41.7%
Pr
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.6732
eV/atom
Corrected total energy
-60.6323
eV
Raw total energy
-60.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
10.5475
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrSn PmSn

Computed at

2022-04-10 04:49:59.746608

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: agm003676433).

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 agm003676433
data_agm003676433
_cell_length_a     10.33571
_cell_length_b     4.96744
_cell_length_c     7.94190
_cell_angle_alpha  71.77579
_cell_angle_beta   81.36604
_cell_angle_gamma  61.31296
_cell_volume       339.76083
_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 0.50000 0.16670 0.66661 1.00000
  Pm2 Pm 1.00000 0.33275 0.33450 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66725 0.66550 1.00000
  Pm5 Pm 0.50000 0.83330 0.33339 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.74896 0.08354 0.33493 1.00000
  Sn2 Sn 0.25104 0.58153 0.33493 1.00000
  Sn3 Sn 0.25132 0.24871 1.00000 1.00000
  Sn4 Sn 0.74868 0.75129 0.00000 1.00000
  Sn5 Sn 0.74896 0.41847 0.66507 1.00000
  Sn6 Sn 0.25104 0.91646 0.66507 1.00000
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