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Ca2(CuAu)5

Alexandria ALEX

Alex-ID: agm005657385 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca2(CuAu)5
Alex-ID
agm005657385
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
218.77
ų
Cell a
4.3953
Å
Cell b
5.2216
Å
Cell c
9.5323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(CuAu)5
Ca
2.00 · 16.7%
Cu
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-45.0195
eV
Raw total energy
-45.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
4.4096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

CaAu2 Ca2Au7 Cu

Computed at

2023-06-18 20:49:50.000143

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: agm005657385).

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 agm005657385
data_agm005657385
_cell_length_a     4.39533
_cell_length_b     5.22158
_cell_length_c     9.53227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.77078
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.74914 0.25956 1.00000
  Cu3 Cu 0.50000 0.25086 0.74044 1.00000
  Cu4 Cu 0.50000 0.25086 0.25956 1.00000
  Cu5 Cu 0.50000 0.74914 0.74044 1.00000
  Au1 Au 0.00000 0.50000 0.33578 1.00000
  Au2 Au 0.00000 0.00000 0.81687 1.00000
  Au3 Au 0.00000 0.00000 0.18313 1.00000
  Au4 Au 0.00000 0.50000 0.66422 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
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