Navigation

HEAS Data Platform · Materials Science Database

CeCu(H2Au)3

Alexandria ALEX

Alex-ID: agm006755697 · Space group: R3 (#146)

Basic Information

Formula
CeCu(H2Au)3
Alex-ID
agm006755697
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
143.55
ų
Cell a
5.8074
Å
Cell b
5.8074
Å
Cell c
5.8074
Å
α angle
61.63
°
β angle
61.63
°
γ angle
61.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu(H2Au)3
Ce
1.00 · 9.1%
Cu
1.00 · 9.1%
H
6.00 · 54.5%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-40.2692
eV
Raw total energy
-40.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
8.9665
Total magnetisation
1.2247
μB

Additional Information

Prototype ID

ABC3D6_79_spg146

Decomposition

CuH4 CeH3 CuAu6 H6Au

Computed at

2025-05-27 01:48:52

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: agm006755697).

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 agm006755697
data_agm006755697
_cell_length_a     5.80738
_cell_length_b     5.80738
_cell_length_c     5.80738
_cell_angle_alpha  61.62930
_cell_angle_beta   61.62930
_cell_angle_gamma  61.62930
_cell_volume       143.55319
_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 0.34510 0.34510 0.34510 1.00000
  Cu1 Cu 0.95643 0.95643 0.95643 1.00000
  H1 H 0.90846 0.34010 0.77193 1.00000
  H2 H 0.77193 0.90846 0.34010 1.00000
  H3 H 0.58418 0.14961 0.98375 1.00000
  H4 H 0.98375 0.58418 0.14961 1.00000
  H5 H 0.14961 0.98375 0.58418 1.00000
  H6 H 0.34010 0.77193 0.90846 1.00000
  Au1 Au 0.95563 0.96023 0.45649 1.00000
  Au2 Au 0.96023 0.45649 0.95563 1.00000
  Au3 Au 0.45649 0.95563 0.96023 1.00000
Get direct link