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CeCd2(AuO2)3

Alexandria ALEX

Alex-ID: agm017889672 · Space group: C2/m (#12)

Basic Information

Formula
CeCd2(AuO2)3
Alex-ID
agm017889672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.00
ų
Cell a
6.0700
Å
Cell b
6.0700
Å
Cell c
6.6178
Å
α angle
81.22
°
β angle
81.22
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCd2(AuO2)3
Ce
1.00 · 8.3%
Cd
2.00 · 16.7%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-1.5050
eV/atom
Corrected total energy
-65.4219
eV
Raw total energy
-61.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeO2 CdAuO2 Au

Computed at

2024-10-25 16:13:34.773880

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: agm017889672).

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 agm017889672
data_agm017889672
_cell_length_a     6.07003
_cell_length_b     6.07003
_cell_length_c     6.61784
_cell_angle_alpha  81.21998
_cell_angle_beta   81.21998
_cell_angle_gamma  120.03717
_cell_volume       201.00041
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33326 0.66674 0.00000 1.00000
  Cd2 Cd 0.66674 0.33326 0.00000 1.00000
  Au1 Au 0.16084 0.83916 0.50000 1.00000
  Au2 Au 0.83916 0.16084 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26614 0.94004 0.17965 1.00000
  O2 O 0.38731 0.38731 0.82026 1.00000
  O3 O 0.73386 0.05996 0.82035 1.00000
  O4 O 0.94004 0.26614 0.17965 1.00000
  O5 O 0.61269 0.61269 0.17974 1.00000
  O6 O 0.05996 0.73386 0.82035 1.00000
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