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Pr3BiSe2

Alexandria ALEX

Alex-ID: agm005646827 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3BiSe2
Alex-ID
agm005646827
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
374.12
ų
Cell a
4.6525
Å
Cell b
7.6867
Å
Cell c
10.9759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3BiSe2
Pr
6.00 · 50.0%
Bi
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2703
eV/atom
Formation energy
-1.2719
eV/atom
Corrected total energy
-65.6904
eV
Raw total energy
-65.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
10.4370
Total magnetisation
0.0096
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

PrBi PrSe

Computed at

2023-08-24 20:50:14.391899

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: agm005646827).

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 agm005646827
data_agm005646827
_cell_length_a     4.65253
_cell_length_b     7.68674
_cell_length_c     10.97587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.61585
_cell_volume       374.12063
_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 0.64432 0.28864 0.05288 1.00000
  Pr2 Pr 0.09215 0.18431 0.75000 1.00000
  Pr3 Pr 0.64432 0.28864 0.44712 1.00000
  Pr4 Pr 0.90785 0.81569 0.25000 1.00000
  Pr5 Pr 0.35568 0.71136 0.94712 1.00000
  Pr6 Pr 0.35568 0.71136 0.55288 1.00000
  Bi1 Bi 0.24398 0.48796 0.25000 1.00000
  Bi2 Bi 0.75602 0.51204 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.51812 0.03624 0.25000 1.00000
  Se4 Se 0.48188 0.96376 0.75000 1.00000
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