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Ca7Au3

Alexandria ALEX

Alex-ID: agm007806625 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca7Au3
Alex-ID
agm007806625
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
628.33
ų
Cell a
10.4581
Å
Cell b
10.4581
Å
Cell c
6.6336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Au3
Ca
14.00 · 70.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5775
eV/atom
Corrected total energy
-59.2423
eV
Raw total energy
-59.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Ca7Au3

Computed at

2024-04-06 19:05:07

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: agm007806625).

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 agm007806625
data_agm007806625
_cell_length_a     10.45812
_cell_length_b     10.45812
_cell_length_c     6.63360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       628.32861
_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 0.33333 0.66667 0.45751 1.00000
  Ca2 Ca 0.66667 0.33333 0.95751 1.00000
  Ca3 Ca 0.12604 0.87396 0.25037 1.00000
  Ca4 Ca 0.74793 0.87396 0.25037 1.00000
  Ca5 Ca 0.12604 0.25207 0.25037 1.00000
  Ca6 Ca 0.87396 0.12604 0.75037 1.00000
  Ca7 Ca 0.25207 0.12604 0.75037 1.00000
  Ca8 Ca 0.87396 0.74793 0.75037 1.00000
  Ca9 Ca 0.54059 0.45941 0.45132 1.00000
  Ca10 Ca 0.91883 0.45941 0.45132 1.00000
  Ca11 Ca 0.54059 0.08117 0.45132 1.00000
  Ca12 Ca 0.45941 0.54059 0.95132 1.00000
  Ca13 Ca 0.08117 0.54059 0.95132 1.00000
  Ca14 Ca 0.45941 0.91883 0.95132 1.00000
  Au1 Au 0.81148 0.18852 0.17972 1.00000
  Au2 Au 0.37704 0.18852 0.17972 1.00000
  Au3 Au 0.81148 0.62296 0.17972 1.00000
  Au4 Au 0.18852 0.81148 0.67972 1.00000
  Au5 Au 0.62296 0.81148 0.67972 1.00000
  Au6 Au 0.18852 0.37704 0.67972 1.00000
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