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Ce3In3RhAu2

Alexandria ALEX

Alex-ID: agm033642072 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ce3In3RhAu2
Alex-ID
agm033642072
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
427.46
ų
Cell a
7.7397
Å
Cell b
7.7397
Å
Cell c
8.2398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3In3RhAu2
Ce
6.00 · 33.3%
In
6.00 · 33.3%
Rh
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6559
eV/atom
Corrected total energy
-91.8404
eV
Raw total energy
-91.8404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
32.9700
Total magnetisation
3.3409
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Ce3In3RhAu2

Computed at

2024-12-20 09:12:37

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: agm033642072).

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 agm033642072
data_agm033642072
_cell_length_a     7.73968
_cell_length_b     7.73968
_cell_length_c     8.23977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       427.45689
_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 0.09002 0.73988 0.50000 1.00000
  Ce2 Ce 0.64986 0.90998 0.50000 1.00000
  Ce3 Ce 0.26012 0.35014 0.50000 1.00000
  Ce4 Ce 0.64997 0.91015 0.00000 1.00000
  Ce5 Ce 0.08985 0.73982 0.00000 1.00000
  Ce6 Ce 0.26018 0.35003 0.00000 1.00000
  In1 In 0.92518 0.33679 0.24999 1.00000
  In2 In 0.41161 0.07482 0.24999 1.00000
  In3 In 0.66321 0.58839 0.24999 1.00000
  In4 In 0.92518 0.33679 0.75001 1.00000
  In5 In 0.41161 0.07482 0.75001 1.00000
  In6 In 0.66321 0.58839 0.75001 1.00000
  Rh1 Rh 0.33333 0.66667 0.75013 1.00000
  Rh2 Rh 0.33333 0.66667 0.24987 1.00000
  Au1 Au 0.66667 0.33333 0.50000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.25005 1.00000
  Au4 Au 0.00000 0.00000 0.74995 1.00000
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