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Ce2AgAu

Alexandria ALEX

Alex-ID: agm003636470 · Space group: Imma (#74)

Basic Information

Formula
Ce2AgAu
Alex-ID
agm003636470
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
194.84
ų
Cell a
7.3469
Å
Cell b
6.3327
Å
Cell c
6.3327
Å
α angle
73.62
°
β angle
54.54
°
γ angle
54.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AgAu
Ce
4.00 · 50.0%
Ag
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.3550
eV/atom
Corrected total energy
-38.8328
eV
Raw total energy
-38.8328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
20.4343
Total magnetisation
3.2958
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

CeAg2 Ce CeAu

Computed at

2022-04-14 02:15:42.382689

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: agm003636470).

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 agm003636470
data_agm003636470
_cell_length_a     7.34693
_cell_length_b     6.33274
_cell_length_c     6.33274
_cell_angle_alpha  73.61608
_cell_angle_beta   54.54412
_cell_angle_gamma  54.54412
_cell_volume       194.83732
_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 0.20290 0.29710 0.79710 1.00000
  Ce2 Ce 0.29710 0.70290 0.20290 1.00000
  Ce3 Ce 0.79710 0.70290 0.20290 1.00000
  Ce4 Ce 0.70290 0.29710 0.79710 1.00000
  Ag1 Ag 0.25000 0.20406 0.29594 1.00000
  Ag2 Ag 0.75000 0.79594 0.70406 1.00000
  Au1 Au 0.75000 0.20040 0.29960 1.00000
  Au2 Au 0.25000 0.79960 0.70040 1.00000
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