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Ce3Au5

Alexandria ALEX

Alex-ID: agm005535201 · Space group: Fdd2 (#43)

Basic Information

Formula
Ce3Au5
Alex-ID
agm005535201
Elements
2
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
390.18
ų
Cell a
6.0012
Å
Cell b
7.9224
Å
Cell c
9.3612
Å
α angle
83.03
°
β angle
71.30
°
γ angle
67.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Au5
Ce
6.00 · 37.5%
Au
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-78.2659
eV
Raw total energy
-78.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
42.1112
Total magnetisation
6.2364
μB

Additional Information

Prototype ID

A3B5_360_spg43

Decomposition

CeAu2 Ce7Au10

Computed at

2023-05-28 00:52:42.915873

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: agm005535201).

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 agm005535201
data_agm005535201
_cell_length_a     6.00119
_cell_length_b     7.92241
_cell_length_c     9.36117
_cell_angle_alpha  83.02696
_cell_angle_beta   71.30465
_cell_angle_gamma  67.74389
_cell_volume       390.17500
_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 0.92894 0.37681 0.66241 1.00000
  Ce2 Ce 0.69425 0.37681 0.33759 1.00000
  Ce3 Ce 0.84135 0.87681 0.83759 1.00000
  Ce4 Ce 0.28184 0.87681 0.16241 1.00000
  Ce5 Ce 0.55360 0.89279 0.50000 1.00000
  Ce6 Ce 0.30360 0.39279 0.00000 1.00000
  Au1 Au 0.43831 0.72130 0.83055 1.00000
  Au2 Au 0.84039 0.72130 0.16945 1.00000
  Au3 Au 0.51887 0.22130 0.66945 1.00000
  Au4 Au 0.25984 0.22130 0.33055 1.00000
  Au5 Au 0.73408 0.10082 0.11823 1.00000
  Au6 Au 0.16510 0.10082 0.88177 1.00000
  Au7 Au 0.10230 0.60082 0.38177 1.00000
  Au8 Au 0.29687 0.60082 0.61823 1.00000
  Au9 Au 0.00382 0.99235 0.50000 1.00000
  Au10 Au 0.75382 0.49235 1.00000 1.00000
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