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Ce3Sm(ErBi2)4

Alexandria ALEX

Alex-ID: agm047698980 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Sm(ErBi2)4
Alex-ID
agm047698980
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
522.59
ų
Cell a
9.0288
Å
Cell b
9.0288
Å
Cell c
9.0288
Å
α angle
60.18
°
β angle
60.18
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm(ErBi2)4
Ce
3.00 · 18.8%
Sm
1.00 · 6.3%
Er
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-84.9325
eV
Raw total energy
-84.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
20.5607
Total magnetisation
2.4881
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce2Sm(ErBi2)3 CeErBi2

Computed at

2024-12-31 00:30:23

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: agm047698980).

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 agm047698980
data_agm047698980
_cell_length_a     9.02876
_cell_length_b     9.02876
_cell_length_c     9.02876
_cell_angle_alpha  60.18237
_cell_angle_beta   60.18237
_cell_angle_gamma  60.18237
_cell_volume       522.58798
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.74747 0.74747 0.24676 1.00000
  Bi2 Bi 0.74747 0.24676 0.74747 1.00000
  Bi3 Bi 0.75307 0.75307 0.75307 1.00000
  Bi4 Bi 0.24676 0.74747 0.74747 1.00000
  Bi5 Bi 0.75324 0.25253 0.25253 1.00000
  Bi6 Bi 0.24693 0.24693 0.24693 1.00000
  Bi7 Bi 0.25253 0.75324 0.25253 1.00000
  Bi8 Bi 0.25253 0.25253 0.75324 1.00000
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