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Ca6NbAu8

Alexandria ALEX

Alex-ID: agm072143089 · Space group: P-1 (#2)

Basic Information

Formula
Ca6NbAu8
Alex-ID
agm072143089
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.48
ų
Cell a
8.1798
Å
Cell b
7.6657
Å
Cell c
7.9809
Å
α angle
98.96
°
β angle
118.51
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6NbAu8
Ca
6.00 · 40.0%
Nb
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.5741
eV/atom
Corrected total energy
-56.9118
eV
Raw total energy
-56.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_141_spg148

Decomposition

Nb15Au Ca3Au5 CaAu

Computed at

2024-10-05 13:26:05.842296

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: agm072143089).

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 agm072143089
data_agm072143089
_cell_length_a     8.17977
_cell_length_b     7.66566
_cell_length_c     7.98093
_cell_angle_alpha  98.96013
_cell_angle_beta   118.51050
_cell_angle_gamma  112.85863
_cell_volume       367.48497
_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 0.76108 0.61310 0.73319 1.00000
  Ca2 Ca 0.06383 0.77921 0.52724 1.00000
  Ca3 Ca 0.70016 0.07623 0.78662 1.00000
  Ca4 Ca 0.23892 0.38690 0.26681 1.00000
  Ca5 Ca 0.93617 0.22079 0.47275 1.00000
  Ca6 Ca 0.29984 0.92377 0.21338 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.87569 0.49454 0.09610 1.00000
  Au2 Au 0.12431 0.50546 0.90390 1.00000
  Au3 Au 0.87359 0.89353 0.13811 1.00000
  Au4 Au 0.61590 0.35682 0.30195 1.00000
  Au5 Au 0.35868 0.21958 0.61532 1.00000
  Au6 Au 0.12641 0.10647 0.86189 1.00000
  Au7 Au 0.38410 0.64318 0.69805 1.00000
  Au8 Au 0.64132 0.78042 0.38468 1.00000
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