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Ca3Ni2Au7

Alexandria ALEX

Alex-ID: agm024831740 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Ni2Au7
Alex-ID
agm024831740
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.85
ų
Cell a
9.6238
Å
Cell b
9.6238
Å
Cell c
9.6238
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ni2Au7
Ca
3.00 · 25.0%
Ni
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.4312
eV/atom
Corrected total energy
-45.6894
eV
Raw total energy
-45.6894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4708
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CaAu2 Ca2Au7 Ni

Computed at

2025-05-15 16:48:17

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: agm024831740).

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 agm024831740
data_agm024831740
_cell_length_a     9.62380
_cell_length_b     9.62380
_cell_length_c     9.62380
_cell_angle_alpha  33.50097
_cell_angle_beta   33.50097
_cell_angle_gamma  33.50097
_cell_volume       241.84886
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.13867 0.13867 0.13867 1.00000
  Ca3 Ca 0.86133 0.86133 0.86133 1.00000
  Ni1 Ni 0.33281 0.33281 0.33281 1.00000
  Ni2 Ni 0.66719 0.66719 0.66719 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.07571 0.57914 0.57914 1.00000
  Au3 Au 0.57914 0.57914 0.07571 1.00000
  Au4 Au 0.57914 0.07571 0.57914 1.00000
  Au5 Au 0.92429 0.42086 0.42086 1.00000
  Au6 Au 0.42086 0.92429 0.42086 1.00000
  Au7 Au 0.42086 0.42086 0.92429 1.00000
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