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CePr2NdBi4

Alexandria ALEX

Alex-ID: agm033593729 · Space group: Imma (#74)

Basic Information

Formula
CePr2NdBi4
Alex-ID
agm033593729
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
559.23
ų
Cell a
9.2468
Å
Cell b
9.2468
Å
Cell c
9.2468
Å
α angle
119.98
°
β angle
119.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2NdBi4
Ce
2.00 · 12.5%
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.9170
eV/atom
Corrected total energy
-86.2684
eV
Raw total energy
-86.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
14.3284
Total magnetisation
1.5675
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

CeNd2Bi3 CePr2Bi3 PrNd3Bi4

Computed at

2025-01-14 10:23:20

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: agm033593729).

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 agm033593729
data_agm033593729
_cell_length_a     9.24682
_cell_length_b     9.24682
_cell_length_c     9.24682
_cell_angle_alpha  119.98070
_cell_angle_beta   119.97936
_cell_angle_gamma  90.03459
_cell_volume       559.23408
_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 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.25065 0.24755 0.49690 1.00000
  Bi2 Bi 0.25065 0.75375 0.00310 1.00000
  Bi3 Bi 0.74935 0.24625 0.99690 1.00000
  Bi4 Bi 0.74935 0.75245 0.50310 1.00000
  Bi5 Bi 0.24952 0.24824 0.00128 1.00000
  Bi6 Bi 0.74696 0.24824 0.49872 1.00000
  Bi7 Bi 0.25304 0.75176 0.50128 1.00000
  Bi8 Bi 0.75048 0.75176 0.99872 1.00000
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