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CeNd2SmBi4

Alexandria ALEX

Alex-ID: agm047004644 · Space group: I-4m2 (#119)

Basic Information

Formula
CeNd2SmBi4
Alex-ID
agm047004644
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
274.19
ų
Cell a
7.9556
Å
Cell b
7.9556
Å
Cell c
7.9556
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2SmBi4
Ce
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.9037
eV/atom
Corrected total energy
-42.9557
eV
Raw total energy
-42.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.0179
Total magnetisation
0.7795
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

CeSm2Bi3 CeNd2Bi3 NdSm3Bi4

Computed at

2025-01-20 14:23:50

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: agm047004644).

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 agm047004644
data_agm047004644
_cell_length_a     7.95557
_cell_length_b     7.95557
_cell_length_c     7.95557
_cell_angle_alpha  131.79611
_cell_angle_beta   131.79611
_cell_angle_gamma  70.55124
_cell_volume       274.19420
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.99876 0.49876 0.50000 1.00000
  Bi2 Bi 0.50124 0.00124 0.50000 1.00000
  Bi3 Bi 0.74826 0.74826 0.00000 1.00000
  Bi4 Bi 0.25174 0.25174 0.00000 1.00000
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