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Pm3Sc5Sb8

Alexandria ALEX

Alex-ID: agm009197891 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Sc5Sb8
Alex-ID
agm009197891
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.72
ų
Cell a
8.5764
Å
Cell b
8.5764
Å
Cell c
8.5764
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sc5Sb8
Pm
3.00 · 18.8%
Sc
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.0085
eV/atom
Corrected total energy
-95.0243
eV
Raw total energy
-95.0243
eV

Electronic Structure

Indirect band gap
0.0366
eV
Direct band gap
0.0412
eV
DOS at Fermi level
3.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

ScSb PmSb

Computed at

2024-05-15 13:35:38.698079

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: agm009197891).

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 agm009197891
data_agm009197891
_cell_length_a     8.57636
_cell_length_b     8.57636
_cell_length_c     8.57636
_cell_angle_alpha  60.16438
_cell_angle_beta   60.16438
_cell_angle_gamma  60.16438
_cell_volume       447.72159
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.73515 0.25000 0.25000 1.00000
  Sb2 Sb 0.25000 0.73515 0.25000 1.00000
  Sb3 Sb 0.25000 0.25000 0.73515 1.00000
  Sb4 Sb 0.74253 0.74253 0.74253 1.00000
  Sb5 Sb 0.26485 0.75000 0.75000 1.00000
  Sb6 Sb 0.75000 0.26485 0.75000 1.00000
  Sb7 Sb 0.75000 0.75000 0.26485 1.00000
  Sb8 Sb 0.25747 0.25747 0.25747 1.00000
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