Navigation

HEAS Data Platform · Materials Science Database

Sr6Ce2Y3

Alexandria ALEX

Alex-ID: agm012137678 · Space group: C2/m (#12)

Basic Information

Formula
Sr6Ce2Y3
Alex-ID
agm012137678
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.18
ų
Cell a
10.3640
Å
Cell b
10.3640
Å
Cell c
8.6756
Å
α angle
75.55
°
β angle
75.55
°
γ angle
30.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ce2Y3
Sr
6.00 · 54.5%
Ce
2.00 · 18.2%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2747
eV/atom
Formation energy
0.2747
eV/atom
Corrected total energy
-38.3724
eV
Raw total energy
-38.3724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
26.4127
Total magnetisation
4.3297
μB

Additional Information

Prototype ID

A2B3C6_538_spg2

Decomposition

Sr Ce Y

Computed at

2024-06-01 20:29:56.010584

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: agm012137678).

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 agm012137678
data_agm012137678
_cell_length_a     10.36400
_cell_length_b     10.36400
_cell_length_c     8.67562
_cell_angle_alpha  75.55496
_cell_angle_beta   75.55496
_cell_angle_gamma  30.89479
_cell_volume       462.17963
_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
  Sr1 Sr 0.44873 0.44873 0.24566 1.00000
  Sr2 Sr 0.64267 0.64267 0.30927 1.00000
  Sr3 Sr 0.55127 0.55127 0.75434 1.00000
  Sr4 Sr 0.35733 0.35733 0.69073 1.00000
  Sr5 Sr 0.09930 0.09930 0.03098 1.00000
  Sr6 Sr 0.90070 0.90070 0.96902 1.00000
  Ce1 Ce 0.19074 0.19074 0.57446 1.00000
  Ce2 Ce 0.80926 0.80926 0.42554 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.72928 0.72928 0.84229 1.00000
  Y3 Y 0.27072 0.27072 0.15771 1.00000
Get direct link