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Ca3PrSb3

Alexandria ALEX

Alex-ID: agm049536985 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Ca3PrSb3
Alex-ID
agm049536985
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
873.25
ų
Cell a
9.5583
Å
Cell b
9.5583
Å
Cell c
9.5583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PrSb3
Ca
12.00 · 42.9%
Pr
4.00 · 14.3%
Sb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0778
eV/atom
Corrected total energy
-122.8073
eV
Raw total energy
-122.8073
eV

Electronic Structure

Indirect band gap
0.5818
eV
Direct band gap
0.6203
eV
DOS at Fermi level
-0.3150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_4_spg198

Decomposition

Ca3PrSb3

Computed at

2024-10-16 03:24:25.354677

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: agm049536985).

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 agm049536985
data_agm049536985
_cell_length_a     9.55826
_cell_length_b     9.55826
_cell_length_c     9.55826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       873.24690
_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
  Ca1 Ca 0.32077 0.82077 0.67923 1.00000
  Ca2 Ca 0.42972 0.42972 0.42972 1.00000
  Ca3 Ca 0.32435 0.17565 0.82435 1.00000
  Ca4 Ca 0.67923 0.32077 0.82077 1.00000
  Ca5 Ca 0.67565 0.67565 0.67565 1.00000
  Ca6 Ca 0.82435 0.32435 0.17565 1.00000
  Ca7 Ca 0.57028 0.92972 0.07028 1.00000
  Ca8 Ca 0.82077 0.67923 0.32077 1.00000
  Ca9 Ca 0.17565 0.82435 0.32435 1.00000
  Ca10 Ca 0.17923 0.17923 0.17923 1.00000
  Ca11 Ca 0.07028 0.57028 0.92972 1.00000
  Ca12 Ca 0.92972 0.07028 0.57028 1.00000
  Pr1 Pr 0.56740 0.06740 0.43260 1.00000
  Pr2 Pr 0.43260 0.56740 0.06740 1.00000
  Pr3 Pr 0.93260 0.93260 0.93260 1.00000
  Pr4 Pr 0.06740 0.43260 0.56740 1.00000
  Sb1 Sb 0.24929 0.12847 0.50048 1.00000
  Sb2 Sb 0.37153 0.49952 0.74929 1.00000
  Sb3 Sb 0.50048 0.24929 0.12847 1.00000
  Sb4 Sb 0.62847 0.99952 0.75071 1.00000
  Sb5 Sb 0.75071 0.62847 0.99952 1.00000
  Sb6 Sb 0.74929 0.37153 0.49952 1.00000
  Sb7 Sb 0.49952 0.74929 0.37153 1.00000
  Sb8 Sb 0.87153 0.00048 0.25071 1.00000
  Sb9 Sb 0.99952 0.75071 0.62847 1.00000
  Sb10 Sb 0.12847 0.50048 0.24929 1.00000
  Sb11 Sb 0.25071 0.87153 0.00048 1.00000
  Sb12 Sb 0.00048 0.25071 0.87153 1.00000
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