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Ca2Zn12Ag5

Alexandria ALEX

Alex-ID: agm005678261 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Zn12Ag5
Alex-ID
agm005678261
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.15
ų
Cell a
6.9922
Å
Cell b
6.9922
Å
Cell c
6.9922
Å
α angle
83.74
°
β angle
83.74
°
γ angle
83.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn12Ag5
Ca
2.00 · 10.5%
Zn
12.00 · 63.2%
Ag
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-36.2922
eV
Raw total energy
-36.2922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Ca(ZnAg)6 CaZn11 CaZn3Ag2

Computed at

2023-06-23 02:08:37.680166

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: agm005678261).

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 agm005678261
data_agm005678261
_cell_length_a     6.99221
_cell_length_b     6.99221
_cell_length_c     6.99221
_cell_angle_alpha  83.73709
_cell_angle_beta   83.73709
_cell_angle_gamma  83.73708
_cell_volume       336.15003
_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 0.65847 0.65847 0.65847 1.00000
  Ca2 Ca 0.34153 0.34153 0.34153 1.00000
  Zn1 Zn 0.29962 0.70038 1.00000 1.00000
  Zn2 Zn 0.70038 0.00000 0.29962 1.00000
  Zn3 Zn 1.00000 0.29962 0.70038 1.00000
  Zn4 Zn 0.70038 0.29962 0.00000 1.00000
  Zn5 Zn 0.29962 1.00000 0.70038 1.00000
  Zn6 Zn 0.00000 0.70038 0.29962 1.00000
  Zn7 Zn 0.35250 0.35250 0.83525 1.00000
  Zn8 Zn 0.35250 0.83525 0.35250 1.00000
  Zn9 Zn 0.83525 0.35250 0.35250 1.00000
  Zn10 Zn 0.64750 0.16475 0.64750 1.00000
  Zn11 Zn 0.64750 0.64750 0.16475 1.00000
  Zn12 Zn 0.16475 0.64750 0.64750 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.89578 0.89578 0.89578 1.00000
  Ag5 Ag 0.10422 0.10422 0.10422 1.00000
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