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Ce(YSb)3

Alexandria ALEX

Alex-ID: agm003546366 · Space group: P6_3/m (#176)

Basic Information

Formula
Ce(YSb)3
Alex-ID
agm003546366
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
411.69
ų
Cell a
5.7409
Å
Cell b
9.0997
Å
Cell c
9.0997
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(YSb)3
Ce
2.00 · 14.3%
Y
6.00 · 42.9%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2303
eV/atom
Formation energy
-0.8082
eV/atom
Corrected total energy
-86.6958
eV
Raw total energy
-86.6958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6808
Total magnetisation
3.6524
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

CeYSb YSb

Computed at

2022-04-04 11:55:08.720450

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: agm003546366).

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 agm003546366
data_agm003546366
_cell_length_a     5.74091
_cell_length_b     9.09973
_cell_length_c     9.09973
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.68827
_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 0.25000 0.66667 0.33333 1.00000
  Ce2 Ce 0.75000 0.33333 0.66667 1.00000
  Y1 Y 0.25000 0.76298 0.74841 1.00000
  Y2 Y 0.25000 0.25159 0.01457 1.00000
  Y3 Y 0.25000 0.98543 0.23702 1.00000
  Y4 Y 0.75000 0.23702 0.25159 1.00000
  Y5 Y 0.75000 0.74841 0.98543 1.00000
  Y6 Y 0.75000 0.01457 0.76298 1.00000
  Sb1 Sb 0.75000 0.63488 0.57676 1.00000
  Sb2 Sb 0.75000 0.42324 0.05812 1.00000
  Sb3 Sb 0.75000 0.94188 0.36512 1.00000
  Sb4 Sb 0.25000 0.36512 0.42324 1.00000
  Sb5 Sb 0.25000 0.57676 0.94188 1.00000
  Sb6 Sb 0.25000 0.05812 0.63488 1.00000
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