Navigation

HEAS Data Platform · Materials Science Database

Sr(PmSb)3

Alexandria ALEX

Alex-ID: agm003549600 · Space group: R-3 (#148)

Basic Information

Formula
Sr(PmSb)3
Alex-ID
agm003549600
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
486.81
ų
Cell a
9.4507
Å
Cell b
9.4507
Å
Cell c
8.3295
Å
α angle
55.44
°
β angle
55.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(PmSb)3
Sr
2.00 · 14.3%
Pm
6.00 · 42.9%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.9226
eV/atom
Corrected total energy
-69.5336
eV
Raw total energy
-69.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.4921
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Pm5Sb3 Sr5Sb3 PmSb

Computed at

2022-04-04 09:49:19.401967

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: agm003549600).

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 agm003549600
data_agm003549600
_cell_length_a     9.45069
_cell_length_b     9.45069
_cell_length_c     8.32954
_cell_angle_alpha  55.43784
_cell_angle_beta   55.43784
_cell_angle_gamma  60.00000
_cell_volume       486.80710
_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 0.33391 0.33391 0.99827 1.00000
  Sr2 Sr 0.66609 0.66609 0.00173 1.00000
  Pm1 Pm 0.35660 0.81251 0.73919 1.00000
  Pm2 Pm 0.81251 0.09170 0.73919 1.00000
  Pm3 Pm 0.09170 0.35660 0.73919 1.00000
  Pm4 Pm 0.90830 0.64340 0.26081 1.00000
  Pm5 Pm 0.18749 0.90830 0.26081 1.00000
  Pm6 Pm 0.64340 0.18749 0.26081 1.00000
  Sb1 Sb 0.28873 0.54319 0.24317 1.00000
  Sb2 Sb 0.92491 0.28873 0.24317 1.00000
  Sb3 Sb 0.54319 0.92491 0.24317 1.00000
  Sb4 Sb 0.45681 0.07509 0.75683 1.00000
  Sb5 Sb 0.07509 0.71127 0.75683 1.00000
  Sb6 Sb 0.71127 0.45681 0.75683 1.00000
Get direct link