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Ca3Zn9Au2

Alexandria ALEX

Alex-ID: agm005604648 · Space group: Immm (#71)

Basic Information

Formula
Ca3Zn9Au2
Alex-ID
agm005604648
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.74
ų
Cell a
4.3855
Å
Cell b
8.3782
Å
Cell c
8.3782
Å
α angle
66.29
°
β angle
74.83
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn9Au2
Ca
3.00 · 21.4%
Zn
9.00 · 64.3%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.3397
eV/atom
Corrected total energy
-28.8203
eV
Raw total energy
-28.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0783
eV
DOS at Fermi level
7.2118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Ca2Zn17 CaZnAu Ca3Zn11

Computed at

2023-06-13 23:02:37.732480

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: agm005604648).

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 agm005604648
data_agm005604648
_cell_length_a     4.38547
_cell_length_b     8.37822
_cell_length_c     8.37822
_cell_angle_alpha  66.29390
_cell_angle_beta   74.82793
_cell_angle_gamma  74.82793
_cell_volume       267.73683
_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
  Ca2 Ca 0.69345 0.30655 0.30655 1.00000
  Ca3 Ca 0.30655 0.69345 0.69345 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.67475 0.96674 0.68375 1.00000
  Zn3 Zn 0.32525 0.03326 0.31625 1.00000
  Zn4 Zn 0.67475 0.68375 0.96674 1.00000
  Zn5 Zn 0.32525 0.31625 0.03326 1.00000
  Zn6 Zn 0.86992 0.84945 0.41071 1.00000
  Zn7 Zn 0.13008 0.15055 0.58929 1.00000
  Zn8 Zn 0.86992 0.41071 0.84945 1.00000
  Zn9 Zn 0.13008 0.58929 0.15055 1.00000
  Au1 Au 0.50000 0.29147 0.70853 1.00000
  Au2 Au 0.50000 0.70853 0.29147 1.00000
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