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Ca2InAu8

Alexandria ALEX

Alex-ID: agm005990887 · Space group: C2/m (#12)

Basic Information

Formula
Ca2InAu8
Alex-ID
agm005990887
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.71
ų
Cell a
5.3190
Å
Cell b
5.9632
Å
Cell c
9.0937
Å
α angle
109.14
°
β angle
119.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InAu8
Ca
2.00 · 18.2%
In
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-37.5401
eV
Raw total energy
-37.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1399_spg12

Decomposition

Ca14Au51 InAu Ca4In3Au10

Computed at

2023-09-25 02:57:49

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: agm005990887).

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 agm005990887
data_agm005990887
_cell_length_a     5.31904
_cell_length_b     5.96322
_cell_length_c     9.09372
_cell_angle_alpha  109.14012
_cell_angle_beta   119.81194
_cell_angle_gamma  90.00043
_cell_volume       231.71090
_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 0.98678 0.64886 0.29774 1.00000
  Ca2 Ca 0.01322 0.35114 0.70226 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.53754 0.92338 0.33930 1.00000
  Au2 Au 0.46249 0.58410 0.66072 1.00000
  Au3 Au 0.03830 0.17073 0.34146 1.00000
  Au4 Au 0.99999 0.24786 0.99999 1.00000
  Au5 Au 0.96170 0.82927 0.65854 1.00000
  Au6 Au 0.53751 0.41590 0.33928 1.00000
  Au7 Au 0.46246 0.07662 0.66070 1.00000
  Au8 Au 0.00001 0.75214 0.00001 1.00000
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