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Ca2(Zn2Au3)3

Alexandria ALEX

Alex-ID: agm005656986 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ca2(Zn2Au3)3
Alex-ID
agm005656986
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
359.70
ų
Cell a
5.7846
Å
Cell b
5.7846
Å
Cell c
12.4127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(Zn2Au3)3
Ca
2.00 · 11.8%
Zn
6.00 · 35.3%
Au
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.3003
eV/atom
Corrected total energy
-46.2743
eV
Raw total energy
-46.2743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Ca(ZnAu)6 Ca(ZnAu2)2

Computed at

2023-06-18 19:28:13.755617

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: agm005656986).

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 agm005656986
data_agm005656986
_cell_length_a     5.78455
_cell_length_b     5.78455
_cell_length_c     12.41270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       359.69638
_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 0.00000 0.00000 0.68220 1.00000
  Ca2 Ca 0.00000 0.00000 0.31780 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Zn3 Zn 0.33333 0.66667 0.66595 1.00000
  Zn4 Zn 0.66667 0.33333 0.66595 1.00000
  Zn5 Zn 0.66667 0.33333 0.33405 1.00000
  Zn6 Zn 0.33333 0.66667 0.33405 1.00000
  Au1 Au 0.50000 0.00000 0.83255 1.00000
  Au2 Au 0.00000 0.50000 0.83255 1.00000
  Au3 Au 0.50000 0.50000 0.83255 1.00000
  Au4 Au 0.50000 0.00000 0.16745 1.00000
  Au5 Au 0.00000 0.50000 0.16745 1.00000
  Au6 Au 0.50000 0.50000 0.16745 1.00000
  Au7 Au 0.50000 0.00000 0.50000 1.00000
  Au8 Au 0.00000 0.50000 0.50000 1.00000
  Au9 Au 0.50000 0.50000 0.50000 1.00000
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