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CeHAu2

Alexandria ALEX

Alex-ID: agm005806316 · Space group: Cmcm (#63)

Basic Information

Formula
CeHAu2
Alex-ID
agm005806316
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.03
ų
Cell a
3.9668
Å
Cell b
7.8147
Å
Cell c
5.1409
Å
α angle
90.00
°
β angle
112.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHAu2
Ce
2.00 · 25.0%
H
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.4587
eV/atom
Corrected total energy
-35.1266
eV
Raw total energy
-35.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
11.5320
Total magnetisation
1.3525
μB

Additional Information

Prototype ID

ABC2_975_spg63

Decomposition

CeAu3 CeH3

Computed at

2023-07-10 01:49:23.223796

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: agm005806316).

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 agm005806316
data_agm005806316
_cell_length_a     3.96676
_cell_length_b     7.81468
_cell_length_c     5.14095
_cell_angle_alpha  90.00000
_cell_angle_beta   112.69278
_cell_angle_gamma  90.00000
_cell_volume       147.02701
_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 0.93872 0.25000 0.37747 1.00000
  Ce2 Ce 0.06128 0.75000 0.62253 1.00000
  H1 H 0.66322 0.75000 0.82640 1.00000
  H2 H 0.33678 0.25000 0.17360 1.00000
  Au1 Au 0.35466 0.55329 0.20927 1.00000
  Au2 Au 0.64534 0.44671 0.79073 1.00000
  Au3 Au 0.35466 0.94671 0.20927 1.00000
  Au4 Au 0.64534 0.05329 0.79073 1.00000
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