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Pm6SmIn8

Alexandria ALEX

Alex-ID: agm072300538 · Space group: R-3 (#148)

Basic Information

Formula
Pm6SmIn8
Alex-ID
agm072300538
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
460.10
ų
Cell a
8.1130
Å
Cell b
8.1130
Å
Cell c
8.1130
Å
α angle
70.60
°
β angle
70.60
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmIn8
Pm
6.00 · 40.0%
Sm
1.00 · 6.7%
In
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-59.9443
eV
Raw total energy
-59.9443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4173
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pm5SmIn6 Pm2SmIn3 Pm3In5

Computed at

2024-10-06 13:22:49.785888

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: agm072300538).

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 agm072300538
data_agm072300538
_cell_length_a     8.11298
_cell_length_b     8.11298
_cell_length_c     8.11298
_cell_angle_alpha  70.60365
_cell_angle_beta   70.60365
_cell_angle_gamma  70.60365
_cell_volume       460.10265
_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 0.83524 0.59082 0.34684 1.00000
  Pm2 Pm 0.59082 0.34684 0.83524 1.00000
  Pm3 Pm 0.34684 0.83524 0.59082 1.00000
  Pm4 Pm 0.16476 0.40918 0.65316 1.00000
  Pm5 Pm 0.40918 0.65316 0.16476 1.00000
  Pm6 Pm 0.65316 0.16476 0.40918 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.72135 0.72135 0.72135 1.00000
  In2 In 0.27865 0.27865 0.27865 1.00000
  In3 In 0.15684 0.57497 0.97089 1.00000
  In4 In 0.57497 0.97089 0.15684 1.00000
  In5 In 0.97089 0.15684 0.57497 1.00000
  In6 In 0.84316 0.42503 0.02911 1.00000
  In7 In 0.42503 0.02911 0.84316 1.00000
  In8 In 0.02911 0.84316 0.42503 1.00000
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