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Ca4Cu2Au5

Alexandria ALEX

Alex-ID: agm005658279 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Cu2Au5
Alex-ID
agm005658279
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.66
ų
Cell a
4.1054
Å
Cell b
7.2393
Å
Cell c
8.4025
Å
α angle
91.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cu2Au5
Ca
4.00 · 36.4%
Cu
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.5765
eV/atom
Corrected total energy
-39.0559
eV
Raw total energy
-39.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Ca3Au5 Cu CaAu

Computed at

2023-06-21 10:34:22.883384

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: agm005658279).

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 agm005658279
data_agm005658279
_cell_length_a     4.10535
_cell_length_b     7.23934
_cell_length_c     8.40248
_cell_angle_alpha  91.23125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.66451
_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 0.50000 0.74654 0.60640 1.00000
  Ca2 Ca 0.50000 0.21886 0.86934 1.00000
  Ca3 Ca 0.50000 0.25346 0.39360 1.00000
  Ca4 Ca 0.50000 0.78114 0.13066 1.00000
  Cu1 Cu 0.00000 0.07748 0.62574 1.00000
  Cu2 Cu 0.00000 0.92252 0.37426 1.00000
  Au1 Au 0.00000 0.56558 0.33990 1.00000
  Au2 Au 0.00000 0.13596 0.13385 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.86404 0.86615 1.00000
  Au5 Au 0.00000 0.43442 0.66010 1.00000
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