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Ca3Cd2InAu3

Alexandria ALEX

Alex-ID: agm032190950 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ca3Cd2InAu3
Alex-ID
agm032190950
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
219.92
ų
Cell a
7.6909
Å
Cell b
7.6909
Å
Cell c
4.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd2InAu3
Ca
3.00 · 33.3%
Cd
2.00 · 22.2%
In
1.00 · 11.1%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6275
eV/atom
Corrected total energy
-26.1023
eV
Raw total energy
-26.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1023
eV
DOS at Fermi level
5.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_30_spg189

Decomposition

CaInAu CaCdAu

Computed at

2024-11-09 13:18:27.098246

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: agm032190950).

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 agm032190950
data_agm032190950
_cell_length_a     7.69087
_cell_length_b     7.69087
_cell_length_c     4.31499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.49913
_cell_volume       219.91519
_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 0.59643 0.59643 0.00000 1.00000
  Ca2 Ca 0.40669 0.99725 0.00000 1.00000
  Ca3 Ca 0.99725 0.40669 0.00000 1.00000
  Cd1 Cd 0.74757 0.00122 0.50000 1.00000
  Cd2 Cd 0.00122 0.74757 0.50000 1.00000
  In1 In 0.25159 0.25159 0.50000 1.00000
  Au1 Au 0.33167 0.66234 0.50000 1.00000
  Au2 Au 0.66234 0.33167 0.50000 1.00000
  Au3 Au 0.00512 0.00512 0.00000 1.00000
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