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Ce4Cu2HAu

Alexandria ALEX

Alex-ID: agm007045895 · Space group: Cmcm (#63)

Basic Information

Formula
Ce4Cu2HAu
Alex-ID
agm007045895
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.38
ų
Cell a
5.4965
Å
Cell b
5.4965
Å
Cell c
15.0028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Cu2HAu
Ce
8.00 · 50.0%
Cu
4.00 · 25.0%
H
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-79.8540
eV
Raw total energy
-79.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
39.0900
Total magnetisation
5.0221
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

CeCu CeAu CeH2 Ce

Computed at

2024-07-10 00:35:21.145966

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: agm007045895).

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 agm007045895
data_agm007045895
_cell_length_a     5.49651
_cell_length_b     5.49651
_cell_length_c     15.00280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.89729
_cell_volume       337.38013
_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 0.10596 0.89404 0.61896 1.00000
  Ce2 Ce 0.89404 0.10596 0.11896 1.00000
  Ce3 Ce 0.89404 0.10596 0.38104 1.00000
  Ce4 Ce 0.10596 0.89404 0.88104 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Ce6 Ce 0.50000 0.50000 0.50000 1.00000
  Ce7 Ce 0.18771 0.81229 0.25000 1.00000
  Ce8 Ce 0.81229 0.18771 0.75000 1.00000
  Cu1 Cu 0.20873 0.79127 0.05370 1.00000
  Cu2 Cu 0.79127 0.20873 0.55370 1.00000
  Cu3 Cu 0.79127 0.20873 0.94630 1.00000
  Cu4 Cu 0.20873 0.79127 0.44630 1.00000
  H1 H 0.76548 0.23452 0.25000 1.00000
  H2 H 0.23452 0.76548 0.75000 1.00000
  Au1 Au 0.48572 0.51428 0.25000 1.00000
  Au2 Au 0.51428 0.48572 0.75000 1.00000
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