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PrEr5Bi4

Alexandria ALEX

Alex-ID: agm003658232 · Space group: C2/m (#12)

Basic Information

Formula
PrEr5Bi4
Alex-ID
agm003658232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.20
ų
Cell a
4.4158
Å
Cell b
7.7238
Å
Cell c
11.5224
Å
α angle
119.63
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr5Bi4
Pr
1.00 · 10.0%
Er
5.00 · 50.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-48.5321
eV
Raw total energy
-48.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.5987
Total magnetisation
1.9410
μB

Additional Information

Prototype ID

AB4C5_171_spg12

Decomposition

Er5Bi3 PrBi

Computed at

2022-04-07 21:03:00.469625

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: agm003658232).

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 agm003658232
data_agm003658232
_cell_length_a     4.41583
_cell_length_b     7.72376
_cell_length_c     11.52245
_cell_angle_alpha  119.63132
_cell_angle_beta   101.04725
_cell_angle_gamma  90.00000
_cell_volume       333.19619
_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 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.81104 0.70765 0.62207 1.00000
  Er2 Er 0.80303 0.21770 0.60606 1.00000
  Er3 Er 0.19697 0.78230 0.39394 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.18896 0.29235 0.37793 1.00000
  Bi1 Bi 0.36302 0.05463 0.72603 1.00000
  Bi2 Bi 0.93452 0.64020 0.86905 1.00000
  Bi3 Bi 0.63698 0.94537 0.27397 1.00000
  Bi4 Bi 0.06548 0.35980 0.13095 1.00000
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