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Ba3PrCrSe6

Alexandria ALEX

Alex-ID: agm022018765 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3PrCrSe6
Alex-ID
agm022018765
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
662.34
ų
Cell a
8.7240
Å
Cell b
8.7240
Å
Cell c
8.7240
Å
α angle
92.29
°
β angle
92.29
°
γ angle
92.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrCrSe6
Ba
6.00 · 27.3%
Pr
2.00 · 9.1%
Cr
2.00 · 9.1%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6904
eV/atom
Corrected total energy
-119.4279
eV
Raw total energy
-119.4279
eV

Electronic Structure

Indirect band gap
1.1325
eV
Direct band gap
1.1325
eV
DOS at Fermi level
-0.0044
Total magnetisation
5.9027
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

Ba3PrCrSe6

Computed at

2025-01-02 08:19:02

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: agm022018765).

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 agm022018765
data_agm022018765
_cell_length_a     8.72401
_cell_length_b     8.72401
_cell_length_c     8.72401
_cell_angle_alpha  92.28880
_cell_angle_beta   92.28880
_cell_angle_gamma  92.28880
_cell_volume       662.33702
_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
  Ba1 Ba 0.37380 0.12620 0.75000 1.00000
  Ba2 Ba 0.75000 0.37380 0.12620 1.00000
  Ba3 Ba 0.12620 0.75000 0.37380 1.00000
  Ba4 Ba 0.25000 0.62620 0.87380 1.00000
  Ba5 Ba 0.87380 0.25000 0.62620 1.00000
  Ba6 Ba 0.62620 0.87380 0.25000 1.00000
  Pr1 Pr 0.25000 0.25000 0.25000 1.00000
  Pr2 Pr 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.21335 0.41713 0.54717 1.00000
  Se2 Se 0.54717 0.21335 0.41713 1.00000
  Se3 Se 0.41713 0.54717 0.21335 1.00000
  Se4 Se 0.04717 0.91713 0.71335 1.00000
  Se5 Se 0.71335 0.04717 0.91713 1.00000
  Se6 Se 0.91713 0.71335 0.04717 1.00000
  Se7 Se 0.78665 0.58287 0.45283 1.00000
  Se8 Se 0.45283 0.78665 0.58287 1.00000
  Se9 Se 0.58287 0.45283 0.78665 1.00000
  Se10 Se 0.95283 0.08287 0.28665 1.00000
  Se11 Se 0.28665 0.95283 0.08287 1.00000
  Se12 Se 0.08287 0.28665 0.95283 1.00000
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