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CeSm(YBi2)2

Alexandria ALEX

Alex-ID: agm033746731 · Space group: Imma (#74)

Basic Information

Formula
CeSm(YBi2)2
Alex-ID
agm033746731
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
526.88
ų
Cell a
9.0648
Å
Cell b
9.0648
Å
Cell c
9.0648
Å
α angle
120.02
°
β angle
119.93
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm(YBi2)2
Ce
2.00 · 12.5%
Sm
2.00 · 12.5%
Y
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8797
eV/atom
Corrected total energy
-92.2895
eV
Raw total energy
-92.2895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.1617
Total magnetisation
1.5909
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeSm2(YBi2)3 Ce2Sm(YBi2)3

Computed at

2024-12-09 21:10:19

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: agm033746731).

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 agm033746731
data_agm033746731
_cell_length_a     9.06485
_cell_length_b     9.06485
_cell_length_c     9.06485
_cell_angle_alpha  120.02239
_cell_angle_beta   119.93212
_cell_angle_gamma  90.03941
_cell_volume       526.88435
_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
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74841 0.74445 0.49604 1.00000
  Bi2 Bi 0.74841 0.25237 0.00396 1.00000
  Bi3 Bi 0.25159 0.74763 0.99604 1.00000
  Bi4 Bi 0.25159 0.25555 0.50396 1.00000
  Bi5 Bi 0.25501 0.25178 0.00323 1.00000
  Bi6 Bi 0.74856 0.25178 0.49677 1.00000
  Bi7 Bi 0.25144 0.74822 0.50323 1.00000
  Bi8 Bi 0.74499 0.74822 0.99677 1.00000
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