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Pm5Pr3Sn

Alexandria ALEX

Alex-ID: agm003563734 · Space group: P-1 (#2)

Basic Information

Formula
Pm5Pr3Sn
Alex-ID
agm003563734
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
616.59
ų
Cell a
9.5856
Å
Cell b
5.8945
Å
Cell c
11.3566
Å
α angle
80.05
°
β angle
96.75
°
γ angle
101.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr3Sn
Pm
10.00 · 55.6%
Pr
6.00 · 33.3%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.0604
eV/atom
Corrected total energy
-85.3031
eV
Raw total energy
-85.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
23.9424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_321_spg2

Decomposition

Pm2Pr Pm5Sn3 Pr

Computed at

2022-03-25 09:44:53.398136

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: agm003563734).

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 agm003563734
data_agm003563734
_cell_length_a     9.58555
_cell_length_b     5.89451
_cell_length_c     11.35663
_cell_angle_alpha  80.04663
_cell_angle_beta   96.75328
_cell_angle_gamma  101.71036
_cell_volume       616.59196
_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 0.05435 0.46184 0.22920 1.00000
  Pm2 Pm 0.24845 0.63204 0.91990 1.00000
  Pm3 Pm 0.61798 0.86234 0.96692 1.00000
  Pm4 Pm 0.45186 0.58642 0.21708 1.00000
  Pm5 Pm 0.54814 0.41358 0.78292 1.00000
  Pm6 Pm 0.38202 0.13766 0.03308 1.00000
  Pm7 Pm 0.60959 0.03160 0.36621 1.00000
  Pm8 Pm 0.75155 0.36796 0.08010 1.00000
  Pm9 Pm 0.94565 0.53816 0.77080 1.00000
  Pm10 Pm 0.39041 0.96840 0.63379 1.00000
  Pr1 Pr 0.76094 0.99882 0.69354 1.00000
  Pr2 Pr 0.71274 0.51090 0.49412 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.23906 0.00118 0.30646 1.00000
  Pr6 Pr 0.28726 0.48910 0.50588 1.00000
  Sn1 Sn 0.16500 0.16426 0.76173 1.00000
  Sn2 Sn 0.83500 0.83574 0.23827 1.00000
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