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CaY2Ag3

Alexandria ALEX

Alex-ID: agm005709261 · Space group: P-3m1 (#164)

Basic Information

Formula
CaY2Ag3
Alex-ID
agm005709261
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
293.10
ų
Cell a
5.1589
Å
Cell b
5.1589
Å
Cell c
12.7165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2Ag3
Ca
2.00 · 16.7%
Y
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.3172
eV/atom
Corrected total energy
-50.7707
eV
Raw total energy
-50.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

CaY3Ag4 CaAg

Computed at

2023-08-07 08:01:07.893226

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: agm005709261).

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 agm005709261
data_agm005709261
_cell_length_a     5.15894
_cell_length_b     5.15894
_cell_length_c     12.71655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.10291
_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 0.33333 0.66667 0.66734 1.00000
  Ca2 Ca 0.66667 0.33333 0.33266 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.16690 1.00000
  Y3 Y 0.66667 0.33333 0.83310 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.41772 1.00000
  Ag2 Ag 0.66667 0.33333 0.07714 1.00000
  Ag3 Ag 0.00000 0.00000 0.75294 1.00000
  Ag4 Ag 0.00000 0.00000 0.24706 1.00000
  Ag5 Ag 0.33333 0.66667 0.92286 1.00000
  Ag6 Ag 0.66667 0.33333 0.58228 1.00000
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