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Ca2Ce2Y3

Alexandria ALEX

Alex-ID: agm009779003 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce2Y3
Alex-ID
agm009779003
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.97
ų
Cell a
6.7083
Å
Cell b
6.7083
Å
Cell c
9.2811
Å
α angle
81.71
°
β angle
81.71
°
γ angle
35.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce2Y3
Ca
2.00 · 28.6%
Ce
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.1380
eV/atom
Corrected total energy
-34.2952
eV
Raw total energy
-34.2952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6791
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Ca Ce Y

Computed at

2024-06-28 23:26:58.249391

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: agm009779003).

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 agm009779003
data_agm009779003
_cell_length_a     6.70834
_cell_length_b     6.70834
_cell_length_c     9.28107
_cell_angle_alpha  81.70749
_cell_angle_beta   81.70749
_cell_angle_gamma  35.19679
_cell_volume       237.96518
_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
  Ca1 Ca 0.55538 0.55538 0.80028 1.00000
  Ca2 Ca 0.44462 0.44462 0.19972 1.00000
  Ce1 Ce 0.18925 0.18925 0.05365 1.00000
  Ce2 Ce 0.81075 0.81075 0.94635 1.00000
  Y1 Y 0.28359 0.28359 0.64143 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.71641 0.71641 0.35857 1.00000
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