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Ce2H3Au2

Alexandria ALEX

Alex-ID: agm006308510 · Space group: C2/m (#12)

Basic Information

Formula
Ce2H3Au2
Alex-ID
agm006308510
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.82
ų
Cell a
6.5339
Å
Cell b
6.5339
Å
Cell c
4.3378
Å
α angle
88.53
°
β angle
88.53
°
γ angle
36.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H3Au2
Ce
2.00 · 28.6%
H
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-31.9894
eV
Raw total energy
-31.9894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.6095
Total magnetisation
1.6829
μB

Additional Information

Prototype ID

A2B2C3_32_spg10

Decomposition

CeAu2 CeH3

Computed at

2024-05-11 12:33:00.734724

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: agm006308510).

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 agm006308510
data_agm006308510
_cell_length_a     6.53390
_cell_length_b     6.53390
_cell_length_c     4.33776
_cell_angle_alpha  88.53268
_cell_angle_beta   88.53268
_cell_angle_gamma  36.00362
_cell_volume       108.82003
_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 0.15435 0.15435 0.25484 1.00000
  Ce2 Ce 0.84565 0.84565 0.74516 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.24556 0.24556 0.75564 1.00000
  H3 H 0.75444 0.75444 0.24436 1.00000
  Au1 Au 0.42563 0.42563 0.25942 1.00000
  Au2 Au 0.57437 0.57437 0.74058 1.00000
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