Navigation

HEAS Data Platform · Materials Science Database

Ce3In3Cu2Au

Alexandria ALEX

Alex-ID: agm034689955 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ce3In3Cu2Au
Alex-ID
agm034689955
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
419.16
ų
Cell a
7.5684
Å
Cell b
7.5684
Å
Cell c
8.4497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3In3Cu2Au
Ce
6.00 · 33.3%
In
6.00 · 33.3%
Cu
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-82.2682
eV
Raw total energy
-82.2682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
39.9466
Total magnetisation
6.1275
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

CeInCu2 Ce3In3CuAu2 CeIn

Computed at

2024-12-31 02:38:06

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: agm034689955).

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 agm034689955
data_agm034689955
_cell_length_a     7.56837
_cell_length_b     7.56837
_cell_length_c     8.44972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       419.15775
_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 0.07939 0.75131 0.00000 1.00000
  Ce2 Ce 0.67192 0.92061 0.00000 1.00000
  Ce3 Ce 0.24869 0.32808 0.00000 1.00000
  Ce4 Ce 0.67214 0.92074 0.50000 1.00000
  Ce5 Ce 0.07926 0.75140 0.50000 1.00000
  Ce6 Ce 0.24860 0.32786 0.50000 1.00000
  In1 In 0.90551 0.32594 0.75005 1.00000
  In2 In 0.42043 0.09449 0.75005 1.00000
  In3 In 0.67406 0.57957 0.75005 1.00000
  In4 In 0.90551 0.32594 0.24995 1.00000
  In5 In 0.42043 0.09449 0.24995 1.00000
  In6 In 0.67406 0.57957 0.24995 1.00000
  Cu1 Cu 0.66667 0.33333 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.50000 1.00000
  Cu3 Cu 0.00000 0.00000 0.75025 1.00000
  Cu4 Cu 0.00000 0.00000 0.24975 1.00000
  Au1 Au 0.33333 0.66667 0.25014 1.00000
  Au2 Au 0.33333 0.66667 0.74986 1.00000
Get direct link