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Ca2YAgO5

Alexandria ALEX

Alex-ID: agm005226494 · Space group: Ima2 (#46)

Basic Information

Formula
Ca2YAgO5
Alex-ID
agm005226494
Elements
4
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
267.51
ų
Cell a
8.8054
Å
Cell b
8.8054
Å
Cell c
8.8054
Å
α angle
141.45
°
β angle
140.68
°
γ angle
56.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YAgO5
Ca
4.00 · 22.2%
Y
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-2.5421
eV/atom
Corrected total energy
-121.9764
eV
Raw total energy
-114.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.6647
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_47_spg8

Decomposition

Ca(AgO2)2 CaO Y2O3

Computed at

2023-05-07 17:56:44.561609

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: agm005226494).

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 agm005226494
data_agm005226494
_cell_length_a     8.80536
_cell_length_b     8.80536
_cell_length_c     8.80536
_cell_angle_alpha  141.44863
_cell_angle_beta   140.67683
_cell_angle_gamma  56.24563
_cell_volume       267.51177
_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 0.63166 0.63677 0.05568 1.00000
  Ca2 Ca 0.91892 0.92403 0.05568 1.00000
  Ca3 Ca 0.36834 0.42403 0.00511 1.00000
  Ca4 Ca 0.08108 0.13677 0.00511 1.00000
  Y1 Y 0.29386 0.80555 0.59941 1.00000
  Y2 Y 0.70614 0.30555 0.51169 1.00000
  Ag1 Ag 0.50000 0.99380 0.49380 1.00000
  Ag2 Ag 0.00000 0.49380 0.49380 1.00000
  O1 O 0.35725 0.18228 0.03953 1.00000
  O2 O 0.64275 0.68228 0.82502 1.00000
  O3 O 0.75989 0.05208 0.53093 1.00000
  O4 O 0.24011 0.77103 0.29219 1.00000
  O5 O 0.02115 0.55208 0.29219 1.00000
  O6 O 0.97885 0.27103 0.53093 1.00000
  O7 O 0.72749 0.71592 0.51500 1.00000
  O8 O 0.27251 0.78751 0.98843 1.00000
  O9 O 0.29908 0.28751 0.51500 1.00000
  O10 O 0.70092 0.21592 0.98843 1.00000
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