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Pm3Sm5Sn

Alexandria ALEX

Alex-ID: agm003563731 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm5Sn
Alex-ID
agm003563731
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
625.44
ų
Cell a
6.9818
Å
Cell b
6.9818
Å
Cell c
13.5437
Å
α angle
90.17
°
β angle
90.17
°
γ angle
71.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm5Sn
Pm
6.00 · 33.3%
Sm
10.00 · 55.6%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4148
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-80.0771
eV
Raw total energy
-80.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
24.6020
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_215_spg12

Decomposition

Pm3Sm2Sn3 Sm5Sn3 PmSm2

Computed at

2022-03-25 07:49:49.758630

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: agm003563731).

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 agm003563731
data_agm003563731
_cell_length_a     6.98180
_cell_length_b     6.98180
_cell_length_c     13.54370
_cell_angle_alpha  90.17385
_cell_angle_beta   90.17385
_cell_angle_gamma  71.32773
_cell_volume       625.44185
_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 0.76099 0.76099 0.87898 1.00000
  Pm2 Pm 0.63357 0.63357 0.49613 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pm5 Pm 0.23901 0.23901 0.12102 1.00000
  Pm6 Pm 0.36643 0.36643 0.50387 1.00000
  Sm1 Sm 0.01061 0.48251 0.33425 1.00000
  Sm2 Sm 0.32828 0.67172 0.00000 1.00000
  Sm3 Sm 0.76384 0.76384 0.12969 1.00000
  Sm4 Sm 0.49964 0.49964 0.25476 1.00000
  Sm5 Sm 0.50036 0.50036 0.74524 1.00000
  Sm6 Sm 0.23616 0.23616 0.87031 1.00000
  Sm7 Sm 0.48251 0.01061 0.33425 1.00000
  Sm8 Sm 0.67172 0.32828 0.00000 1.00000
  Sm9 Sm 0.98939 0.51749 0.66575 1.00000
  Sm10 Sm 0.51749 0.98939 0.66575 1.00000
  Sn1 Sn 0.99889 0.99889 0.74186 1.00000
  Sn2 Sn 0.00111 0.00111 0.25814 1.00000
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