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Ce(YSb)3

Alexandria ALEX

Alex-ID: agm005969982 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Ce(YSb)3
Alex-ID
agm005969982
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
800.79
ų
Cell a
9.2863
Å
Cell b
9.2862
Å
Cell c
9.2863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(YSb)3
Ce
4.00 · 14.3%
Y
12.00 · 42.9%
Sb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.9918
eV/atom
Corrected total energy
-178.5311
eV
Raw total energy
-178.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
51.0874
Total magnetisation
6.6726
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

CeYSb YSb

Computed at

2023-08-06 23:46:17.529500

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: agm005969982).

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 agm005969982
data_agm005969982
_cell_length_a     9.28625
_cell_length_b     9.28625
_cell_length_c     9.28625
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       800.79466
_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 0.07127 0.57127 0.92873 1.00000
  Ce2 Ce 0.92873 0.07127 0.57127 1.00000
  Ce3 Ce 0.42873 0.42873 0.42873 1.00000
  Ce4 Ce 0.57127 0.92873 0.07127 1.00000
  Y1 Y 0.82068 0.32068 0.17932 1.00000
  Y2 Y 0.92373 0.92373 0.92373 1.00000
  Y3 Y 0.81971 0.68029 0.31971 1.00000
  Y4 Y 0.17932 0.82068 0.32068 1.00000
  Y5 Y 0.18029 0.18029 0.18029 1.00000
  Y6 Y 0.31971 0.81971 0.68029 1.00000
  Y7 Y 0.07626 0.42373 0.57627 1.00000
  Y8 Y 0.32068 0.17932 0.82068 1.00000
  Y9 Y 0.68029 0.31971 0.81971 1.00000
  Y10 Y 0.67932 0.67932 0.67932 1.00000
  Y11 Y 0.57627 0.07626 0.42373 1.00000
  Y12 Y 0.42373 0.57627 0.07626 1.00000
  Sb1 Sb 0.74474 0.62061 0.99951 1.00000
  Sb2 Sb 0.87939 0.00049 0.24474 1.00000
  Sb3 Sb 0.99951 0.74474 0.62061 1.00000
  Sb4 Sb 0.12061 0.50049 0.25526 1.00000
  Sb5 Sb 0.25526 0.12061 0.50049 1.00000
  Sb6 Sb 0.24474 0.87939 0.00049 1.00000
  Sb7 Sb 0.00049 0.24474 0.87939 1.00000
  Sb8 Sb 0.37939 0.49951 0.75526 1.00000
  Sb9 Sb 0.50049 0.25526 0.12061 1.00000
  Sb10 Sb 0.62061 0.99951 0.74474 1.00000
  Sb11 Sb 0.75526 0.37939 0.49951 1.00000
  Sb12 Sb 0.49951 0.75526 0.37939 1.00000
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