Navigation

HEAS Data Platform · Materials Science Database

Pr6Ga2Sb

Alexandria ALEX

Alex-ID: agm005804117 · Space group: Immm (#71)

Basic Information

Formula
Pr6Ga2Sb
Alex-ID
agm005804117
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
556.05
ų
Cell a
8.9975
Å
Cell b
8.9975
Å
Cell c
8.9975
Å
α angle
103.64
°
β angle
111.09
°
γ angle
113.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ga2Sb
Pr
12.00 · 66.7%
Ga
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.4880
eV/atom
Corrected total energy
-86.5530
eV
Raw total energy
-86.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.3071
Total magnetisation
-0.0040
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Pr5Ga3 Pr5Sb3 Pr

Computed at

2023-07-07 05:09:14.206083

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: agm005804117).

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 agm005804117
data_agm005804117
_cell_length_a     8.99746
_cell_length_b     8.99746
_cell_length_c     8.99746
_cell_angle_alpha  103.64026
_cell_angle_beta   111.08527
_cell_angle_gamma  113.85466
_cell_volume       556.05001
_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 0.53003 0.71756 0.81248 1.00000
  Pr2 Pr 0.46997 0.28244 0.18752 1.00000
  Pr3 Pr 0.09492 0.28244 0.81248 1.00000
  Pr4 Pr 0.90508 0.71756 0.18752 1.00000
  Pr5 Pr 0.79747 0.76962 0.56709 1.00000
  Pr6 Pr 0.20253 0.23038 0.43291 1.00000
  Pr7 Pr 0.20253 0.76962 0.97215 1.00000
  Pr8 Pr 0.79747 0.23038 0.02785 1.00000
  Pr9 Pr 0.70818 0.38409 0.67591 1.00000
  Pr10 Pr 0.29182 0.61591 0.32409 1.00000
  Pr11 Pr 0.29182 0.96773 0.67591 1.00000
  Pr12 Pr 0.70818 0.03227 0.32409 1.00000
  Ga1 Ga 0.50000 0.38151 0.88151 1.00000
  Ga2 Ga 0.50000 0.61849 0.11849 1.00000
  Ga3 Ga 0.62965 1.00000 0.62965 1.00000
  Ga4 Ga 0.37035 0.00000 0.37035 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link