Navigation

HEAS Data Platform · Materials Science Database

Ca2Zn5Au4

Alexandria ALEX

Alex-ID: agm003365992 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2Zn5Au4
Alex-ID
agm003365992
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
220.40
ų
Cell a
5.4742
Å
Cell b
5.4066
Å
Cell c
9.0584
Å
α angle
81.20
°
β angle
72.41
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn5Au4
Ca
2.00 · 18.2%
Zn
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.4530
eV/atom
Corrected total energy
-28.4876
eV
Raw total energy
-28.4875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
4.6042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

CaZn3Au2 CaZnAu2

Computed at

2022-02-05 00:13:40.360333

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: agm003365992).

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 agm003365992
data_agm003365992
_cell_length_a     5.47420
_cell_length_b     5.40662
_cell_length_c     9.05838
_cell_angle_alpha  81.20094
_cell_angle_beta   72.41247
_cell_angle_gamma  59.58565
_cell_volume       220.39903
_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 0.86582 0.00000 0.26836 1.00000
  Ca2 Ca 0.13418 1.00000 0.73164 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.46827 0.32108 0.74239 1.00000
  Au2 Au 0.53173 0.67892 0.25761 1.00000
  Au3 Au 0.21065 0.32108 0.25761 1.00000
  Au4 Au 0.78935 0.67892 0.74239 1.00000
Get direct link