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Pm8Sm6Sn

Alexandria ALEX

Alex-ID: agm006017464 · Space group: P-3 (#147)

Basic Information

Formula
Pm8Sm6Sn
Alex-ID
agm006017464
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
507.93
ų
Cell a
6.6543
Å
Cell b
9.3883
Å
Cell c
9.3883
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm6Sn
Pm
8.00 · 53.3%
Sm
6.00 · 40.0%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
0.0294
eV/atom
Corrected total energy
-69.9079
eV
Raw total energy
-69.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0043
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Pm3Sm2Sn3 PmSm2 Pm

Computed at

2023-08-31 14:39:41.713421

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: agm006017464).

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 agm006017464
data_agm006017464
_cell_length_a     6.65425
_cell_length_b     9.38829
_cell_length_c     9.38830
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00002
_cell_volume       507.92909
_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 0.81987 0.03959 0.26771 1.00000
  Pm2 Pm 0.81987 0.73229 0.77188 1.00000
  Pm3 Pm 0.81987 0.22812 0.96041 1.00000
  Pm4 Pm 0.18013 0.96041 0.73229 1.00000
  Pm5 Pm 0.18013 0.26771 0.22812 1.00000
  Pm6 Pm 0.18013 0.77188 0.03959 1.00000
  Pm7 Pm 0.86692 0.33333 0.66667 1.00000
  Pm8 Pm 0.13308 0.66667 0.33333 1.00000
  Sm1 Sm 0.66619 0.64903 0.09270 1.00000
  Sm2 Sm 0.66619 0.90730 0.55633 1.00000
  Sm3 Sm 0.66619 0.44367 0.35097 1.00000
  Sm4 Sm 0.33381 0.35097 0.90730 1.00000
  Sm5 Sm 0.33381 0.09270 0.44367 1.00000
  Sm6 Sm 0.33381 0.55633 0.64903 1.00000
  Sn1 Sn 0.50001 0.00000 0.00000 1.00000
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