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CsY(CO3)2

Alexandria ALEX

Alex-ID: agm004944486 · Space group: C2/c (#15)

Basic Information

Formula
CsY(CO3)2
Alex-ID
agm004944486
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.67
ų
Cell a
6.5317
Å
Cell b
6.5317
Å
Cell c
7.4919
Å
α angle
105.00
°
β angle
105.00
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsY(CO3)2
Cs
2.00 · 10.0%
Y
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5448
eV/atom
Corrected total energy
-161.9286
eV
Raw total energy
-153.5011
eV

Electronic Structure

Indirect band gap
4.1076
eV
Direct band gap
4.1076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_485_spg15

Decomposition

CsY(CO3)2

Computed at

2022-07-21 21:25:25.037069

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: agm004944486).

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 agm004944486
data_agm004944486
_cell_length_a     6.53172
_cell_length_b     6.53172
_cell_length_c     7.49188
_cell_angle_alpha  105.00438
_cell_angle_beta   105.00438
_cell_angle_gamma  91.57479
_cell_volume       296.67194
_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 0.09840 0.90160 0.25000 1.00000
  Cs2 Cs 0.90160 0.09840 0.75000 1.00000
  Y1 Y 0.59407 0.40593 0.25000 1.00000
  Y2 Y 0.40593 0.59407 0.75000 1.00000
  C1 C 0.40929 0.15163 0.76741 1.00000
  C2 C 0.84837 0.59071 0.73259 1.00000
  C3 C 0.59071 0.84837 0.23259 1.00000
  C4 C 0.15163 0.40929 0.26741 1.00000
  O1 O 0.95289 0.39885 0.25698 1.00000
  O2 O 0.60115 0.04711 0.24302 1.00000
  O3 O 0.04711 0.60115 0.74302 1.00000
  O4 O 0.39885 0.95289 0.75698 1.00000
  O5 O 0.22519 0.29366 0.13327 1.00000
  O6 O 0.70634 0.77481 0.36673 1.00000
  O7 O 0.77481 0.70634 0.86673 1.00000
  O8 O 0.29366 0.22519 0.63327 1.00000
  O9 O 0.29573 0.53923 0.41268 1.00000
  O10 O 0.46077 0.70427 0.08732 1.00000
  O11 O 0.70427 0.46077 0.58732 1.00000
  O12 O 0.53923 0.29573 0.91268 1.00000
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