Navigation

HEAS Data Platform · Materials Science Database

Ca2InGeAu6

Alexandria ALEX

Alex-ID: agm004921995 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ca2InGeAu6
Alex-ID
agm004921995
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
260.42
ų
Cell a
7.1680
Å
Cell b
7.1680
Å
Cell c
7.1680
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InGeAu6
Ca
2.00 · 20.0%
In
1.00 · 10.0%
Ge
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-32.8935
eV
Raw total energy
-32.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Ca3Ge3Au8 InAu Ca3Ge2Au9 Ca4In3Au10

Computed at

2023-01-10 09:33:55.853279

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: agm004921995).

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 agm004921995
data_agm004921995
_cell_length_a     7.16801
_cell_length_b     7.16801
_cell_length_c     7.16802
_cell_angle_alpha  59.99987
_cell_angle_beta   59.99985
_cell_angle_gamma  89.99960
_cell_volume       260.42406
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24184 0.75816 0.00000 1.00000
  Au2 Au 0.75815 0.75815 1.00000 1.00000
  Au3 Au 0.24185 0.24185 0.51631 1.00000
  Au4 Au 0.75816 0.24184 1.00000 1.00000
  Au5 Au 0.24185 0.24185 0.00000 1.00000
  Au6 Au 0.75815 0.75815 0.48369 1.00000
Get direct link