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K3Ca7Au2

Alexandria ALEX

Alex-ID: agm101855130 · Space group: R-3m (#166)

Basic Information

Formula
K3Ca7Au2
Alex-ID
agm101855130
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
544.95
ų
Cell a
7.8113
Å
Cell b
7.8113
Å
Cell c
11.2443
Å
α angle
69.77
°
β angle
110.23
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ca7Au2
K
3.00 · 25.0%
Ca
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.1952
eV/atom
Corrected total energy
-26.2179
eV
Raw total energy
-26.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca3Au K Ca

Computed at

2025-05-16 13:45:30

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: agm101855130).

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 agm101855130
data_agm101855130
_cell_length_a     7.81134
_cell_length_b     7.81134
_cell_length_c     11.24428
_cell_angle_alpha  69.76614
_cell_angle_beta   110.23386
_cell_angle_gamma  119.95685
_cell_volume       544.95060
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.14483 0.85517 0.43409 1.00000
  K3 K 0.85517 0.14483 0.56591 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.06484 0.43884 0.18824 1.00000
  Ca3 Ca 0.56116 0.93516 0.18824 1.00000
  Ca4 Ca 0.56107 0.43893 0.18765 1.00000
  Ca5 Ca 0.93516 0.56116 0.81176 1.00000
  Ca6 Ca 0.43893 0.56107 0.81235 1.00000
  Ca7 Ca 0.43884 0.06484 0.81176 1.00000
  Au1 Au 0.33218 0.66782 0.99743 1.00000
  Au2 Au 0.66782 0.33218 0.00257 1.00000
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