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CaZn2GaAu4

Alexandria ALEX

Alex-ID: agm004800697 · Space group: R-3m (#166)

Basic Information

Formula
CaZn2GaAu4
Alex-ID
agm004800697
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.79
ų
Cell a
4.5146
Å
Cell b
4.5146
Å
Cell c
9.0403
Å
α angle
75.54
°
β angle
75.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2GaAu4
Ca
1.00 · 12.5%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-23.4886
eV
Raw total energy
-23.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ca(ZnAu)6 CaGaAu3 Ca(GaAu)2 ZnAu

Computed at

2022-07-18 02:15:00.925735

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: agm004800697).

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 agm004800697
data_agm004800697
_cell_length_a     4.51456
_cell_length_b     4.51456
_cell_length_c     9.04033
_cell_angle_alpha  75.54081
_cell_angle_beta   75.54081
_cell_angle_gamma  60.00000
_cell_volume       152.79206
_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 0.00000 1.00000
  Zn1 Zn 0.74829 0.74829 0.75514 1.00000
  Zn2 Zn 0.25171 0.25171 0.24486 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39692 0.39692 0.80925 1.00000
  Au2 Au 0.87048 0.87048 0.38856 1.00000
  Au3 Au 0.12952 0.12952 0.61144 1.00000
  Au4 Au 0.60308 0.60308 0.19075 1.00000
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