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Ca(InAu3)2

Alexandria ALEX

Alex-ID: agm005642318 · Space group: C2/m (#12)

Basic Information

Formula
Ca(InAu3)2
Alex-ID
agm005642318
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.84
ų
Cell a
5.3313
Å
Cell b
8.7701
Å
Cell c
8.7701
Å
α angle
117.75
°
β angle
90.57
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(InAu3)2
Ca
2.00 · 11.1%
In
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-60.0357
eV
Raw total energy
-60.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
3.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

CaAu5 Ca14Au51 InAu

Computed at

2023-07-06 14:34:17.650421

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: agm005642318).

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 agm005642318
data_agm005642318
_cell_length_a     5.33130
_cell_length_b     8.77010
_cell_length_c     8.77010
_cell_angle_alpha  117.74523
_cell_angle_beta   90.57224
_cell_angle_gamma  90.57225
_cell_volume       362.84183
_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 0.24874 0.75126 1.00000
  Ca2 Ca 0.75000 0.75126 0.24874 1.00000
  In1 In 0.50256 0.65751 0.84018 1.00000
  In2 In 0.99744 0.15982 0.34249 1.00000
  In3 In 0.49744 0.34249 0.15982 1.00000
  In4 In 0.00256 0.84018 0.65751 1.00000
  Au1 Au 0.49143 0.66616 0.50658 1.00000
  Au2 Au 0.00857 0.49342 0.33384 1.00000
  Au3 Au 0.50857 0.33384 0.49342 1.00000
  Au4 Au 0.99143 0.50658 0.66616 1.00000
  Au5 Au 0.25823 0.91354 0.41221 1.00000
  Au6 Au 0.24177 0.58779 0.08646 1.00000
  Au7 Au 0.74177 0.08646 0.58779 1.00000
  Au8 Au 0.75823 0.41221 0.91354 1.00000
  Au9 Au 0.01316 0.83290 0.98939 1.00000
  Au10 Au 0.48684 0.01061 0.16710 1.00000
  Au11 Au 0.98684 0.16710 0.01061 1.00000
  Au12 Au 0.51316 0.98939 0.83290 1.00000
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