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CePr(NdBi2)2

Alexandria ALEX

Alex-ID: agm036627703 · Space group: I-4m2 (#119)

Basic Information

Formula
CePr(NdBi2)2
Alex-ID
agm036627703
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
277.96
ų
Cell a
7.9917
Å
Cell b
7.9917
Å
Cell c
7.9917
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(NdBi2)2
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Nd
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.9128
eV/atom
Corrected total energy
-43.0889
eV
Raw total energy
-43.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.9573
Total magnetisation
0.7893
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

CeNd2Bi3 CePr2Bi3 PrNd3Bi4

Computed at

2025-01-22 08:48:03

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: agm036627703).

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 agm036627703
data_agm036627703
_cell_length_a     7.99174
_cell_length_b     7.99174
_cell_length_c     7.99174
_cell_angle_alpha  131.79447
_cell_angle_beta   131.79447
_cell_angle_gamma  70.55384
_cell_volume       277.96379
_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
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.75000 0.25000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50073 0.00073 0.50000 1.00000
  Bi2 Bi 0.99927 0.49927 0.50000 1.00000
  Bi3 Bi 0.24826 0.24826 0.00000 1.00000
  Bi4 Bi 0.75174 0.75174 0.00000 1.00000
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