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Pm6YSn8

Alexandria ALEX

Alex-ID: agm072594411 · Space group: R-3 (#148)

Basic Information

Formula
Pm6YSn8
Alex-ID
agm072594411
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
453.35
ų
Cell a
8.1834
Å
Cell b
8.1834
Å
Cell c
8.1834
Å
α angle
68.01
°
β angle
68.01
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6YSn8
Pm
6.00 · 40.0%
Y
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.6027
eV/atom
Corrected total energy
-76.0297
eV
Raw total energy
-76.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3221
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

YSn PmSn2 PmSn

Computed at

2024-10-08 13:08:08.098199

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: agm072594411).

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 agm072594411
data_agm072594411
_cell_length_a     8.18341
_cell_length_b     8.18341
_cell_length_c     8.18341
_cell_angle_alpha  68.00839
_cell_angle_beta   68.00839
_cell_angle_gamma  68.00839
_cell_volume       453.35469
_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 0.16048 0.65985 0.40393 1.00000
  Pm2 Pm 0.40393 0.16048 0.65985 1.00000
  Pm3 Pm 0.65985 0.40393 0.16048 1.00000
  Pm4 Pm 0.83952 0.34015 0.59607 1.00000
  Pm5 Pm 0.59607 0.83952 0.34015 1.00000
  Pm6 Pm 0.34015 0.59607 0.83952 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28839 0.28839 0.28839 1.00000
  Sn2 Sn 0.71161 0.71161 0.71161 1.00000
  Sn3 Sn 0.83685 0.03961 0.42341 1.00000
  Sn4 Sn 0.42341 0.83685 0.03961 1.00000
  Sn5 Sn 0.03961 0.42341 0.83685 1.00000
  Sn6 Sn 0.16315 0.96039 0.57659 1.00000
  Sn7 Sn 0.57659 0.16315 0.96039 1.00000
  Sn8 Sn 0.96039 0.57659 0.16315 1.00000
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