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Ce2H2Au5

Alexandria ALEX

Alex-ID: agm006359459 · Space group: P1 (#1)

Basic Information

Formula
Ce2H2Au5
Alex-ID
agm006359459
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.62
ų
Cell a
4.5279
Å
Cell b
5.6403
Å
Cell c
7.2607
Å
α angle
106.89
°
β angle
90.35
°
γ angle
113.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H2Au5
Ce
2.00 · 22.2%
H
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-39.1292
eV
Raw total energy
-39.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.8669
Total magnetisation
1.3915
μB

Additional Information

Prototype ID

A2B2C5_1442_spg12

Decomposition

CeAu6 CeAu3 CeH3

Computed at

2024-02-23 19:47:10

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: agm006359459).

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 agm006359459
data_agm006359459
_cell_length_a     4.52787
_cell_length_b     5.64025
_cell_length_c     7.26066
_cell_angle_alpha  106.88827
_cell_angle_beta   90.34718
_cell_angle_gamma  113.14529
_cell_volume       161.61623
_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 0.83345 0.74439 0.71661 1.00000
  Ce2 Ce 0.09578 0.26680 0.24687 1.00000
  H1 H 0.97760 0.85480 0.03464 1.00000
  H2 H 0.26877 0.61534 0.57677 1.00000
  Au1 Au 0.46386 0.00829 0.48249 1.00000
  Au2 Au 0.12933 0.32934 0.69510 1.00000
  Au3 Au 0.78731 0.66517 0.27861 1.00000
  Au4 Au 0.58328 0.22928 0.90724 1.00000
  Au5 Au 0.36063 0.78659 0.06167 1.00000
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