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Ca2Cu3Au14

Alexandria ALEX

Alex-ID: agm079153643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Cu3Au14
Alex-ID
agm079153643
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.81
ų
Cell a
7.1822
Å
Cell b
7.1822
Å
Cell c
7.1822
Å
α angle
82.09
°
β angle
82.09
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu3Au14
Ca
2.00 · 10.5%
Cu
3.00 · 15.8%
Au
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2657
eV/atom
Corrected total energy
-67.4158
eV
Raw total energy
-67.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C14_1_spg166

Decomposition

Ca14Au51 Cu2Au5 Cu

Computed at

2025-02-28 11:28:19

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: agm079153643).

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 agm079153643
data_agm079153643
_cell_length_a     7.18225
_cell_length_b     7.18225
_cell_length_c     7.18225
_cell_angle_alpha  82.09215
_cell_angle_beta   82.09215
_cell_angle_gamma  82.09215
_cell_volume       360.81323
_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 0.33882 0.33882 0.33882 1.00000
  Ca2 Ca 0.66118 0.66118 0.66118 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.30666 0.00000 0.69334 1.00000
  Au2 Au 0.69334 0.00000 0.30666 1.00000
  Au3 Au 0.00000 0.69334 0.30666 1.00000
  Au4 Au 0.00000 0.30666 0.69334 1.00000
  Au5 Au 0.69334 0.30666 0.00000 1.00000
  Au6 Au 0.30666 0.69334 0.00000 1.00000
  Au7 Au 0.65743 0.14351 0.65743 1.00000
  Au8 Au 0.34257 0.85649 0.34257 1.00000
  Au9 Au 0.14351 0.65743 0.65743 1.00000
  Au10 Au 0.85649 0.34257 0.34257 1.00000
  Au11 Au 0.65743 0.65743 0.14351 1.00000
  Au12 Au 0.34257 0.34257 0.85649 1.00000
  Au13 Au 0.10261 0.10261 0.10261 1.00000
  Au14 Au 0.89739 0.89739 0.89739 1.00000
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