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CeAl2Ag3

Alexandria ALEX

Alex-ID: agm005669205 · Space group: Cmcm (#63)

Basic Information

Formula
CeAl2Ag3
Alex-ID
agm005669205
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.79
ų
Cell a
5.5791
Å
Cell b
6.6785
Å
Cell c
6.6785
Å
α angle
98.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl2Ag3
Ce
2.00 · 16.7%
Al
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-46.2014
eV
Raw total energy
-46.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
18.0766
Total magnetisation
2.1808
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

CeAl2Ag3

Computed at

2023-08-07 03:01:35.823596

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: agm005669205).

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 agm005669205
data_agm005669205
_cell_length_a     5.57915
_cell_length_b     6.67851
_cell_length_c     6.67851
_cell_angle_alpha  98.99101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.78658
_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 0.33252 0.33252 1.00000
  Ce2 Ce 0.75000 0.66748 0.66748 1.00000
  Al1 Al 0.50000 0.77833 0.22167 1.00000
  Al2 Al 0.00000 0.77833 0.22167 1.00000
  Al3 Al 0.00000 0.22167 0.77833 1.00000
  Al4 Al 0.50000 0.22167 0.77833 1.00000
  Ag1 Ag 0.75000 0.45421 0.10979 1.00000
  Ag2 Ag 0.75000 0.10979 0.45421 1.00000
  Ag3 Ag 0.25000 0.54579 0.89021 1.00000
  Ag4 Ag 0.75000 0.03607 0.03607 1.00000
  Ag5 Ag 0.25000 0.96393 0.96393 1.00000
  Ag6 Ag 0.25000 0.89021 0.54579 1.00000
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