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CeAu3

Alexandria ALEX

Alex-ID: agm005542298 · Space group: Pmmn (#59)

Basic Information

Formula
CeAu3
Alex-ID
agm005542298
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
172.49
ų
Cell a
5.1421
Å
Cell b
5.1154
Å
Cell c
6.5574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAu3
Ce
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6022
eV/atom
Corrected total energy
-36.3495
eV
Raw total energy
-36.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.6785
Total magnetisation
1.3071
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

CeAu3

Computed at

2023-05-28 16:25:44.353667

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: agm005542298).

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 agm005542298
data_agm005542298
_cell_length_a     5.14212
_cell_length_b     5.11543
_cell_length_c     6.55738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.48648
_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 0.33642 0.75000 0.75000 1.00000
  Ce2 Ce 0.66358 0.25000 0.25000 1.00000
  Au1 Au 0.83058 0.75000 0.01120 1.00000
  Au2 Au 0.16942 0.25000 0.98880 1.00000
  Au3 Au 0.68082 0.25000 0.75000 1.00000
  Au4 Au 0.83058 0.75000 0.48880 1.00000
  Au5 Au 0.16942 0.25000 0.51120 1.00000
  Au6 Au 0.31918 0.75000 0.25000 1.00000
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