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Pm5Sm8Sn

Alexandria ALEX

Alex-ID: agm006102753 · Space group: I-4 (#82)

Basic Information

Formula
Pm5Sm8Sn
Alex-ID
agm006102753
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
477.85
ų
Cell a
8.5307
Å
Cell b
8.5307
Å
Cell c
8.5307
Å
α angle
109.19
°
β angle
110.04
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm8Sn
Pm
5.00 · 35.7%
Sm
8.00 · 57.1%
Sn
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
0.1382
eV/atom
Corrected total energy
-63.6097
eV
Raw total energy
-63.6097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3888
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C8_189_spg82

Decomposition

Pm3Sm2Sn3 PmSm2 Pm

Computed at

2023-08-11 08:05:38.937008

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: agm006102753).

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 agm006102753
data_agm006102753
_cell_length_a     8.53067
_cell_length_b     8.53065
_cell_length_c     8.53067
_cell_angle_alpha  109.18863
_cell_angle_beta   110.03814
_cell_angle_gamma  109.18845
_cell_volume       477.85314
_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 0.00247 0.31021 0.11071 1.00000
  Pm2 Pm 0.88929 0.89175 0.19950 1.00000
  Pm3 Pm 0.80050 0.68979 0.69226 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.30774 0.10825 0.99753 1.00000
  Sm1 Sm 0.14818 0.71182 0.04340 1.00000
  Sm2 Sm 0.95660 0.10478 0.66842 1.00000
  Sm3 Sm 0.77368 0.27376 0.37282 1.00000
  Sm4 Sm 0.62718 0.40086 0.90094 1.00000
  Sm5 Sm 0.50007 0.59914 0.22632 1.00000
  Sm6 Sm 0.56364 0.89522 0.85182 1.00000
  Sm7 Sm 0.33158 0.28818 0.43636 1.00000
  Sm8 Sm 0.09906 0.72624 0.49993 1.00000
  Sn1 Sn 0.25000 0.50000 0.75000 1.00000
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