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Ce6CdAu2

Alexandria ALEX

Alex-ID: agm005758650 · Space group: P-1 (#2)

Basic Information

Formula
Ce6CdAu2
Alex-ID
agm005758650
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.51
ų
Cell a
5.8181
Å
Cell b
8.6718
Å
Cell c
5.6408
Å
α angle
56.00
°
β angle
98.51
°
γ angle
102.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CdAu2
Ce
6.00 · 66.7%
Cd
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-45.4769
eV
Raw total energy
-45.4769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
22.8316
Total magnetisation
0.9729
μB

Additional Information

Prototype ID

AB2C6_1998_spg2

Decomposition

Ce2CdAu2 Ce

Computed at

2023-07-06 19:55:03.994797

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: agm005758650).

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 agm005758650
data_agm005758650
_cell_length_a     5.81809
_cell_length_b     8.67179
_cell_length_c     5.64085
_cell_angle_alpha  55.99798
_cell_angle_beta   98.51261
_cell_angle_gamma  102.12585
_cell_volume       230.50970
_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 0.28536 0.92799 0.60516 1.00000
  Ce2 Ce 0.71464 0.07201 0.39484 1.00000
  Ce3 Ce 0.71307 0.60151 0.01024 1.00000
  Ce4 Ce 0.56542 0.25125 0.81891 1.00000
  Ce5 Ce 0.43458 0.74875 0.18108 1.00000
  Ce6 Ce 0.28693 0.39849 0.98976 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.06999 0.35606 0.47774 1.00000
  Au2 Au 0.93001 0.64394 0.52226 1.00000
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