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CePr2ScBi5

Alexandria ALEX

Alex-ID: agm005174678 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePr2ScBi5
Alex-ID
agm005174678
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
367.36
ų
Cell a
5.6545
Å
Cell b
5.6545
Å
Cell c
11.4895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2ScBi5
Ce
1.00 · 11.1%
Pr
2.00 · 22.2%
Sc
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7229
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-41.7629
eV
Raw total energy
-41.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

PrBi2 Ce3ScBi5 PrBi ScBi

Computed at

2023-01-19 13:53:54.978531

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: agm005174678).

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 agm005174678
data_agm005174678
_cell_length_a     5.65450
_cell_length_b     5.65450
_cell_length_c     11.48947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.35669
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.29075 1.00000
  Pr2 Pr 0.50000 0.50000 0.70925 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.76114 1.00000
  Bi4 Bi 0.00000 0.00000 0.23886 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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