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CaY(CO3)2

Alexandria ALEX

Alex-ID: agm004944490 · Space group: C2/c (#15)

Basic Information

Formula
CaY(CO3)2
Alex-ID
agm004944490
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.60
ų
Cell a
6.3198
Å
Cell b
6.3198
Å
Cell c
6.8672
Å
α angle
100.78
°
β angle
100.78
°
γ angle
105.34
°

Composition

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

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-2.5052
eV/atom
Corrected total energy
-163.4286
eV
Raw total energy
-155.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.1723
Total magnetisation
2.0313
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

Y2CO5 CaCO3 C CO2

Computed at

2022-07-21 20:08:26.387494

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: agm004944490).

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 agm004944490
data_agm004944490
_cell_length_a     6.31980
_cell_length_b     6.31980
_cell_length_c     6.86724
_cell_angle_alpha  100.78330
_cell_angle_beta   100.78330
_cell_angle_gamma  105.34112
_cell_volume       251.59938
_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 0.09871 0.90129 0.25000 1.00000
  Ca2 Ca 0.90129 0.09871 0.75000 1.00000
  Y1 Y 0.57551 0.42449 0.25000 1.00000
  Y2 Y 0.42449 0.57551 0.75000 1.00000
  C1 C 0.40174 0.10076 0.76434 1.00000
  C2 C 0.89924 0.59826 0.73566 1.00000
  C3 C 0.59826 0.89924 0.23566 1.00000
  C4 C 0.10076 0.40174 0.26434 1.00000
  O1 O 0.94447 0.50405 0.24085 1.00000
  O2 O 0.49595 0.05553 0.25915 1.00000
  O3 O 0.05553 0.49595 0.75915 1.00000
  O4 O 0.50405 0.94447 0.74085 1.00000
  O5 O 0.10533 0.23326 0.11910 1.00000
  O6 O 0.76674 0.89467 0.38090 1.00000
  O7 O 0.89467 0.76674 0.88090 1.00000
  O8 O 0.23326 0.10533 0.61910 1.00000
  O9 O 0.29740 0.51544 0.40202 1.00000
  O10 O 0.48456 0.70260 0.09798 1.00000
  O11 O 0.70260 0.48456 0.59798 1.00000
  O12 O 0.51544 0.29740 0.90202 1.00000
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