Navigation

HEAS Data Platform · Materials Science Database

Ce(BeAu2)6

Alexandria ALEX

Alex-ID: agm003685902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce(BeAu2)6
Alex-ID
agm003685902
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.20
ų
Cell a
7.0787
Å
Cell b
7.0787
Å
Cell c
7.0787
Å
α angle
104.84
°
β angle
104.84
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(BeAu2)6
Ce
1.00 · 5.3%
Be
6.00 · 31.6%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-70.8035
eV
Raw total energy
-70.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
15.4735
Total magnetisation
1.2339
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Be3Au5 BeAu CeAu3

Computed at

2022-04-11 19:24:17.286697

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: agm003685902).

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 agm003685902
data_agm003685902
_cell_length_a     7.07871
_cell_length_b     7.07871
_cell_length_c     7.07871
_cell_angle_alpha  104.83580
_cell_angle_beta   104.83580
_cell_angle_gamma  104.83580
_cell_volume       311.19711
_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
  Be1 Be 0.68047 0.24157 0.24157 1.00000
  Be2 Be 0.24157 0.24157 0.68047 1.00000
  Be3 Be 0.24157 0.68047 0.24157 1.00000
  Be4 Be 0.75843 0.75843 0.31953 1.00000
  Be5 Be 0.31953 0.75843 0.75843 1.00000
  Be6 Be 0.75843 0.31953 0.75843 1.00000
  Au1 Au 0.87377 0.12623 0.50000 1.00000
  Au2 Au 0.82500 0.56476 0.56476 1.00000
  Au3 Au 0.56476 0.56476 0.82500 1.00000
  Au4 Au 0.43524 0.17500 0.43524 1.00000
  Au5 Au 0.43524 0.43524 0.17500 1.00000
  Au6 Au 0.17500 0.43524 0.43524 1.00000
  Au7 Au 0.12623 0.50000 0.87377 1.00000
  Au8 Au 0.50000 0.87377 0.12623 1.00000
  Au9 Au 0.12623 0.87377 0.50000 1.00000
  Au10 Au 0.87377 0.50000 0.12623 1.00000
  Au11 Au 0.50000 0.12623 0.87377 1.00000
  Au12 Au 0.56476 0.82500 0.56476 1.00000
Get direct link