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Ca2Zn3Au

Alexandria ALEX

Alex-ID: agm017443950 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca2Zn3Au
Alex-ID
agm017443950
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
134.49
ų
Cell a
3.8285
Å
Cell b
4.4670
Å
Cell c
7.8642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Au
Ca
2.00 · 33.3%
Zn
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.4361
eV/atom
Corrected total energy
-13.7328
eV
Raw total energy
-13.7328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3109_spg10

Decomposition

CaZnAu CaZn2

Computed at

2025-04-15 04:18:07

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: agm017443950).

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 agm017443950
data_agm017443950
_cell_length_a     3.82854
_cell_length_b     4.46698
_cell_length_c     7.86423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.49405
_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 0.00652 1.00000
  Ca2 Ca 0.00000 0.50000 0.49313 1.00000
  Zn1 Zn 0.50000 0.50000 0.83101 1.00000
  Zn2 Zn 0.50000 0.50000 0.15822 1.00000
  Zn3 Zn 0.50000 0.00000 0.67423 1.00000
  Au1 Au 0.50000 0.00000 0.33689 1.00000
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