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Sr4PmPa3Sb8

Alexandria ALEX

Alex-ID: agm048670164 · Space group: R-3m (#166)

Basic Information

Formula
Sr4PmPa3Sb8
Alex-ID
agm048670164
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
543.16
ų
Cell a
9.2362
Å
Cell b
9.2362
Å
Cell c
9.2362
Å
α angle
58.90
°
β angle
58.90
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4PmPa3Sb8
Sr
4.00 · 25.0%
Pm
1.00 · 6.3%
Pa
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.8392
eV/atom
Corrected total energy
-86.4103
eV
Raw total energy
-86.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8153
Total magnetisation
1.8147
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sr2PaSb3 Pm5PaSb6 Pa3Sb4 Pa3Sb

Computed at

2025-03-07 13:45:37

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: agm048670164).

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 agm048670164
data_agm048670164
_cell_length_a     9.23619
_cell_length_b     9.23619
_cell_length_c     9.23619
_cell_angle_alpha  58.90071
_cell_angle_beta   58.90071
_cell_angle_gamma  58.90071
_cell_volume       543.16086
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24526 0.24526 0.73350 1.00000
  Sb2 Sb 0.73350 0.24526 0.24526 1.00000
  Sb3 Sb 0.25933 0.25933 0.25933 1.00000
  Sb4 Sb 0.24526 0.73350 0.24526 1.00000
  Sb5 Sb 0.75474 0.26650 0.75474 1.00000
  Sb6 Sb 0.74067 0.74067 0.74067 1.00000
  Sb7 Sb 0.26650 0.75474 0.75474 1.00000
  Sb8 Sb 0.75474 0.75474 0.26650 1.00000
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