Navigation

HEAS Data Platform · Materials Science Database

Pr5Sm2Sb5

Alexandria ALEX

Alex-ID: agm003374585 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Sm2Sb5
Alex-ID
agm003374585
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.79
ų
Cell a
4.4865
Å
Cell b
7.7059
Å
Cell c
13.0648
Å
α angle
108.06
°
β angle
90.00
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm2Sb5
Pr
5.00 · 41.7%
Sm
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.9196
eV/atom
Corrected total energy
-65.0137
eV
Raw total energy
-65.0137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
9.7777
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr3SmSb4 Sm5Sb3 Pr4Sb3

Computed at

2022-02-08 20:52:20.213575

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: agm003374585).

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 agm003374585
data_agm003374585
_cell_length_a     4.48647
_cell_length_b     7.70595
_cell_length_c     13.06480
_cell_angle_alpha  108.06379
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92406
_cell_volume       408.79427
_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
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.66001 0.32002 0.04182 1.00000
  Pr3 Pr 0.72913 0.45826 0.34684 1.00000
  Pr4 Pr 0.27087 0.54174 0.65316 1.00000
  Pr5 Pr 0.33999 0.67998 0.95818 1.00000
  Sm1 Sm 0.04028 0.08055 0.78584 1.00000
  Sm2 Sm 0.95972 0.91945 0.21416 1.00000
  Sb1 Sb 0.11923 0.23846 0.42805 1.00000
  Sb2 Sb 0.68880 0.37759 0.79267 1.00000
  Sb3 Sb 0.31120 0.62241 0.20733 1.00000
  Sb4 Sb 0.88077 0.76154 0.57195 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link