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Pr5Bi4N

Alexandria ALEX

Alex-ID: agm003661083 · Space group: I4 (#79)

Basic Information

Formula
Pr5Bi4N
Alex-ID
agm003661083
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
320.35
ų
Cell a
6.5217
Å
Cell b
7.7300
Å
Cell c
7.7300
Å
α angle
79.75
°
β angle
65.05
°
γ angle
65.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Bi4N
Pr
5.00 · 50.0%
Bi
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.8998
eV/atom
Corrected total energy
-56.3938
eV
Raw total energy
-56.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1488
eV
DOS at Fermi level
2.2233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Pr2BiN PrBi

Computed at

2022-04-07 15:35:54.413691

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: agm003661083).

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 agm003661083
data_agm003661083
_cell_length_a     6.52171
_cell_length_b     7.73001
_cell_length_c     7.73001
_cell_angle_alpha  79.74950
_cell_angle_beta   65.04896
_cell_angle_gamma  65.04896
_cell_volume       320.34610
_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 0.90533 0.35499 0.83634 1.00000
  Pr2 Pr 0.26032 0.83634 0.64501 1.00000
  Pr3 Pr 0.74167 0.16366 0.35499 1.00000
  Pr4 Pr 0.09665 0.64501 0.16366 1.00000
  Pr5 Pr 0.42158 0.00000 0.00000 1.00000
  Bi1 Bi 0.41957 0.39358 0.77656 1.00000
  Bi2 Bi 0.81315 0.77656 0.60642 1.00000
  Bi3 Bi 0.19613 0.22344 0.39358 1.00000
  Bi4 Bi 0.58971 0.60642 0.22344 1.00000
  N1 N 0.06618 1.00000 0.00000 1.00000
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