Navigation

HEAS Data Platform · Materials Science Database

PrBiSb

Alexandria ALEX

Alex-ID: agm005666807 · Space group: C2/m (#12)

Basic Information

Formula
PrBiSb
Alex-ID
agm005666807
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.07
ų
Cell a
5.9975
Å
Cell b
5.9987
Å
Cell c
8.1027
Å
α angle
88.46
°
β angle
88.45
°
γ angle
42.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBiSb
Pr
2.00 · 33.3%
Bi
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.6007
eV/atom
Corrected total energy
-29.1786
eV
Raw total energy
-29.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.1788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_601_spg12

Decomposition

Bi PrSb

Computed at

2023-06-18 08:57:49.971736

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: agm005666807).

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 agm005666807
data_agm005666807
_cell_length_a     5.99746
_cell_length_b     5.99871
_cell_length_c     8.10274
_cell_angle_alpha  88.46216
_cell_angle_beta   88.44852
_cell_angle_gamma  42.02392
_cell_volume       195.06877
_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 0.57942 0.57944 0.25392 1.00000
  Pr2 Pr 0.42058 0.42056 0.74608 1.00000
  Bi1 Bi 0.87318 0.87315 0.41513 1.00000
  Bi2 Bi 0.12682 0.12685 0.58487 1.00000
  Sb1 Sb 0.70788 0.70784 0.87860 1.00000
  Sb2 Sb 0.29212 0.29216 0.12140 1.00000
Get direct link