Navigation

HEAS Data Platform · Materials Science Database

Ce2YSb3

Alexandria ALEX

Alex-ID: agm020043465 · Space group: C2/m (#12)

Basic Information

Formula
Ce2YSb3
Alex-ID
agm020043465
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.53
ų
Cell a
7.7326
Å
Cell b
7.7326
Å
Cell c
7.7362
Å
α angle
80.40
°
β angle
80.40
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YSb3
Ce
4.00 · 33.3%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.0832
eV/atom
Corrected total energy
-74.3939
eV
Raw total energy
-74.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.1686
Total magnetisation
3.2764
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CeYSb2 CeSb

Computed at

2024-11-09 09:08:56.779875

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: agm020043465).

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 agm020043465
data_agm020043465
_cell_length_a     7.73263
_cell_length_b     7.73263
_cell_length_c     7.73616
_cell_angle_alpha  80.39722
_cell_angle_beta   80.39722
_cell_angle_gamma  120.02601
_cell_volume       377.52852
_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
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.16528 0.83472 0.00000 1.00000
  Ce4 Ce 0.83472 0.16528 0.00000 1.00000
  Y1 Y 0.33278 0.66722 0.50000 1.00000
  Y2 Y 0.66722 0.33278 0.50000 1.00000
  Sb1 Sb 0.25497 0.25497 0.74451 1.00000
  Sb2 Sb 0.74503 0.74503 0.25549 1.00000
  Sb3 Sb 0.91765 0.58150 0.74670 1.00000
  Sb4 Sb 0.58150 0.91765 0.74670 1.00000
  Sb5 Sb 0.41850 0.08235 0.25330 1.00000
  Sb6 Sb 0.08235 0.41850 0.25330 1.00000
Get direct link