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Ce3Au2

Alexandria ALEX

Alex-ID: agm003287331 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ce3Au2
Alex-ID
agm003287331
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
513.93
ų
Cell a
3.7260
Å
Cell b
11.6691
Å
Cell c
11.8203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Au2
Ce
12.00 · 60.0%
Au
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-105.2819
eV
Raw total energy
-105.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
45.3698
Total magnetisation
2.0132
μB

Additional Information

Prototype ID

A2B3_754_spg62

Decomposition

CeAu Ce

Computed at

2022-01-15 15:33:50.565500

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: agm003287331).

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 agm003287331
data_agm003287331
_cell_length_a     3.72597
_cell_length_b     11.66910
_cell_length_c     11.82029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.93138
_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 0.25000 0.62821 0.56919 1.00000
  Ce2 Ce 0.25000 0.87179 0.06919 1.00000
  Ce3 Ce 0.75000 0.37179 0.43081 1.00000
  Ce4 Ce 0.75000 0.12821 0.93081 1.00000
  Ce5 Ce 0.75000 0.09533 0.61222 1.00000
  Ce6 Ce 0.75000 0.40467 0.11222 1.00000
  Ce7 Ce 0.25000 0.90467 0.38778 1.00000
  Ce8 Ce 0.25000 0.59533 0.88778 1.00000
  Ce9 Ce 0.25000 0.26597 0.67325 1.00000
  Ce10 Ce 0.25000 0.23403 0.17325 1.00000
  Ce11 Ce 0.75000 0.73403 0.32675 1.00000
  Ce12 Ce 0.75000 0.76597 0.82675 1.00000
  Au1 Au 0.25000 0.16073 0.41528 1.00000
  Au2 Au 0.25000 0.33927 0.91528 1.00000
  Au3 Au 0.75000 0.83927 0.58472 1.00000
  Au4 Au 0.75000 0.66073 0.08472 1.00000
  Au5 Au 0.75000 0.47866 0.71050 1.00000
  Au6 Au 0.75000 0.02134 0.21050 1.00000
  Au7 Au 0.25000 0.52134 0.28950 1.00000
  Au8 Au 0.25000 0.97866 0.78950 1.00000
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