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CaIn(AuO2)2

Alexandria ALEX

Alex-ID: agm042590797 · Space group: C2/m (#12)

Basic Information

Formula
CaIn(AuO2)2
Alex-ID
agm042590797
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.94
ų
Cell a
6.5472
Å
Cell b
6.5472
Å
Cell c
5.9963
Å
α angle
81.36
°
β angle
98.64
°
γ angle
149.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn(AuO2)2
Ca
1.00 · 12.5%
In
1.00 · 12.5%
Au
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-1.5892
eV/atom
Corrected total energy
-43.8732
eV
Raw total energy
-41.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.5681
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D4_200_spg12

Decomposition

CaIn2O4 Ca(AuO2)2 Au

Computed at

2025-04-01 07:40:35

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: agm042590797).

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 agm042590797
data_agm042590797
_cell_length_a     6.54723
_cell_length_b     6.54723
_cell_length_c     5.99631
_cell_angle_alpha  81.35512
_cell_angle_beta   98.64488
_cell_angle_gamma  149.47905
_cell_volume       128.94404
_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 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.25123 0.74877 0.21679 1.00000
  Au2 Au 0.74877 0.25123 0.78321 1.00000
  O1 O 0.41250 0.58750 0.28308 1.00000
  O2 O 0.91093 0.08907 0.82248 1.00000
  O3 O 0.08907 0.91093 0.17752 1.00000
  O4 O 0.58750 0.41250 0.71692 1.00000
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