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Cs5Y2O5

Alexandria ALEX

Alex-ID: agm005661863 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Y2O5
Alex-ID
agm005661863
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.42
ų
Cell a
4.0427
Å
Cell b
8.7781
Å
Cell c
14.2223
Å
α angle
55.03
°
β angle
81.83
°
γ angle
76.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Y2O5
Cs
5.00 · 41.7%
Y
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-2.2410
eV/atom
Corrected total energy
-68.8913
eV
Raw total energy
-65.3798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_94_spg12

Decomposition

CsYO2 Cs3O

Computed at

2023-06-19 08:22:39.109394

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: agm005661863).

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 agm005661863
data_agm005661863
_cell_length_a     4.04271
_cell_length_b     8.77814
_cell_length_c     14.22229
_cell_angle_alpha  55.02539
_cell_angle_beta   81.82911
_cell_angle_gamma  76.68692
_cell_volume       402.41897
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.35545 0.34011 0.94898 1.00000
  Cs3 Cs 0.27616 0.14864 0.29904 1.00000
  Cs4 Cs 0.72384 0.85136 0.70096 1.00000
  Cs5 Cs 0.64455 0.65989 0.05102 1.00000
  Y1 Y 0.05169 0.06917 0.82745 1.00000
  Y2 Y 0.94831 0.93083 0.17255 1.00000
  O1 O 0.82742 0.20323 0.14193 1.00000
  O2 O 0.53484 0.18020 0.75012 1.00000
  O3 O 0.46516 0.81980 0.24988 1.00000
  O4 O 0.17258 0.79677 0.85807 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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