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Ba4PrCr2Se9

Alexandria ALEX

Alex-ID: agm020274557 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Ba4PrCr2Se9
Alex-ID
agm020274557
Elements
4
Sites
48
Space group
P321 (#150)
Crystal system
trigonal
Volume
1,386.74
ų
Cell a
12.4668
Å
Cell b
12.4668
Å
Cell c
10.3028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PrCr2Se9
Ba
12.00 · 25.0%
Pr
3.00 · 6.3%
Cr
6.00 · 12.5%
Se
27.00 · 56.3%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.4797
eV/atom
Corrected total energy
-260.4348
eV
Raw total energy
-260.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
34.6144
Total magnetisation
14.9229
μB

Additional Information

Prototype ID

AB2C4D9_3_spg150

Decomposition

Ba3PrCrSe6 BaSe CrSe2

Computed at

2024-12-05 03:53:54

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: agm020274557).

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 agm020274557
data_agm020274557
_cell_length_a     12.46676
_cell_length_b     12.46676
_cell_length_c     10.30282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1386.73543
_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 0.29418 0.95699 0.25215 1.00000
  Ba2 Ba 0.67409 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.67409 0.00000 1.00000
  Ba4 Ba 0.95699 0.29418 0.74785 1.00000
  Ba5 Ba 0.66280 0.70582 0.25215 1.00000
  Ba6 Ba 0.70582 0.66280 0.74785 1.00000
  Ba7 Ba 0.37601 0.37601 0.50000 1.00000
  Ba8 Ba 0.33720 0.04301 0.74785 1.00000
  Ba9 Ba 0.32591 0.32591 0.00000 1.00000
  Ba10 Ba 0.04301 0.33720 0.25215 1.00000
  Ba11 Ba 0.00000 0.62399 0.50000 1.00000
  Ba12 Ba 0.62399 0.00000 0.50000 1.00000
  Pr1 Pr 0.66667 0.33333 0.25779 1.00000
  Pr2 Pr 0.33333 0.66667 0.74221 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.66667 0.33333 0.60016 1.00000
  Cr2 Cr 0.33333 0.66667 0.39984 1.00000
  Cr3 Cr 0.00000 0.00000 0.84136 1.00000
  Cr4 Cr 0.66667 0.33333 0.92074 1.00000
  Cr5 Cr 0.33333 0.66667 0.07926 1.00000
  Cr6 Cr 0.00000 0.00000 0.15864 1.00000
  Se1 Se 0.69054 0.51483 0.45810 1.00000
  Se2 Se 0.82869 0.32217 0.05526 1.00000
  Se3 Se 0.16294 0.64365 0.24012 1.00000
  Se4 Se 0.51483 0.69054 0.54190 1.00000
  Se5 Se 0.84521 0.84521 0.00000 1.00000
  Se6 Se 0.50652 0.67783 0.94474 1.00000
  Se7 Se 0.82429 0.30946 0.45810 1.00000
  Se8 Se 0.00000 0.15479 0.00000 1.00000
  Se9 Se 0.49348 0.17131 0.05526 1.00000
  Se10 Se 0.32217 0.82869 0.94474 1.00000
  Se11 Se 0.48517 0.17571 0.45810 1.00000
  Se12 Se 0.83706 0.48071 0.75988 1.00000
  Se13 Se 0.17571 0.48517 0.54190 1.00000
  Se14 Se 0.64365 0.16294 0.75988 1.00000
  Se15 Se 0.98221 0.82031 0.29746 1.00000
  Se16 Se 0.17131 0.49348 0.94474 1.00000
  Se17 Se 0.15479 0.00000 0.00000 1.00000
  Se18 Se 0.83810 0.01779 0.29746 1.00000
  Se19 Se 0.67783 0.50652 0.05526 1.00000
  Se20 Se 0.51929 0.35635 0.75988 1.00000
  Se21 Se 0.16190 0.17969 0.70254 1.00000
  Se22 Se 0.01779 0.83810 0.70254 1.00000
  Se23 Se 0.17969 0.16190 0.29746 1.00000
  Se24 Se 0.35635 0.51929 0.24012 1.00000
  Se25 Se 0.48071 0.83706 0.24012 1.00000
  Se26 Se 0.82031 0.98221 0.70254 1.00000
  Se27 Se 0.30946 0.82429 0.54190 1.00000
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