Navigation

HEAS Data Platform · Materials Science Database

Ce3Sn3Rh2Au

Alexandria ALEX

Alex-ID: agm035634530 · Space group: P-6 (#174)

Basic Information

Formula
Ce3Sn3Rh2Au
Alex-ID
agm035634530
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
412.17
ų
Cell a
7.5668
Å
Cell b
7.5668
Å
Cell c
8.3122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sn3Rh2Au
Ce
6.00 · 33.3%
Sn
6.00 · 33.3%
Rh
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.8258
eV/atom
Corrected total energy
-110.4445
eV
Raw total energy
-110.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
32.2105
Total magnetisation
4.2840
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

CeSnRh CeSnAu

Computed at

2024-11-01 03:20:06.995141

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: agm035634530).

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 agm035634530
data_agm035634530
_cell_length_a     7.56684
_cell_length_b     7.56684
_cell_length_c     8.31217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       412.16755
_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 0.73752 0.08546 0.50000 1.00000
  Ce2 Ce 0.34794 0.26248 0.50000 1.00000
  Ce3 Ce 0.91454 0.65206 0.50000 1.00000
  Ce4 Ce 0.34814 0.26262 0.00000 1.00000
  Ce5 Ce 0.73738 0.08552 0.00000 1.00000
  Ce6 Ce 0.91448 0.65186 0.00000 1.00000
  Sn1 Sn 0.57923 0.66224 0.25003 1.00000
  Sn2 Sn 0.08301 0.42077 0.25003 1.00000
  Sn3 Sn 0.33776 0.91699 0.25003 1.00000
  Sn4 Sn 0.57923 0.66224 0.74997 1.00000
  Sn5 Sn 0.08301 0.42077 0.74997 1.00000
  Sn6 Sn 0.33776 0.91699 0.74997 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Rh3 Rh 0.66667 0.33333 0.25008 1.00000
  Rh4 Rh 0.66667 0.33333 0.74992 1.00000
  Au1 Au 0.00000 0.00000 0.75020 1.00000
  Au2 Au 0.00000 0.00000 0.24980 1.00000
Get direct link