Ce2(AlAu3)3

Alexandria ALEX

Alex-ID: agm027201183 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Ce2(AlAu3)3

Alex-ID

agm027201183

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

547.24

Å³

Cell a

8.0157

Cell b

8.0157

Cell c

9.7668

α angle

90.00

β angle

90.00

γ angle

119.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2(AlAu3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5694

eV/atom

Corrected total energy

-121.1455

Raw total energy

-121.1455

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0008

DOS at Fermi level

31.7804

Total magnetisation

3.4320

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Ce2(AlAu3)3

Computed at

2024-12-15 09:56:15

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: agm027201183).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm027201183
data_agm027201183
_cell_length_a     8.01573
_cell_length_b     8.01573
_cell_length_c     9.76677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.30324
_cell_volume       547.23557
_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 0.98984 0.66912 0.75000 1.00000
  Ce2 Ce 0.01016 0.33088 0.25000 1.00000
  Ce3 Ce 0.66912 0.98984 0.75000 1.00000
  Ce4 Ce 0.33088 0.01016 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.67428 0.32572 0.50000 1.00000
  Al4 Al 0.32572 0.67428 0.00000 1.00000
  Al5 Al 0.32572 0.67428 0.50000 1.00000
  Al6 Al 0.67428 0.32572 0.00000 1.00000
  Au1 Au 0.11617 0.11617 0.75000 1.00000
  Au2 Au 0.88383 0.88383 0.25000 1.00000
  Au3 Au 0.32848 0.32848 0.05167 1.00000
  Au4 Au 0.67152 0.67152 0.55167 1.00000
  Au5 Au 0.32848 0.32848 0.44833 1.00000
  Au6 Au 0.67152 0.67152 0.94833 1.00000
  Au7 Au 0.34327 0.56633 0.75000 1.00000
  Au8 Au 0.65673 0.43367 0.25000 1.00000
  Au9 Au 0.56633 0.34327 0.75000 1.00000
  Au10 Au 0.43367 0.65673 0.25000 1.00000
  Au11 Au 0.99519 0.33512 0.57510 1.00000
  Au12 Au 0.00481 0.66488 0.07510 1.00000
  Au13 Au 0.33512 0.99519 0.92490 1.00000
  Au14 Au 0.66488 0.00481 0.42490 1.00000
  Au15 Au 0.00481 0.66488 0.42490 1.00000
  Au16 Au 0.99519 0.33512 0.92490 1.00000
  Au17 Au 0.66488 0.00481 0.07510 1.00000
  Au18 Au 0.33512 0.99519 0.57510 1.00000

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