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Ce2Al3Ag

Alexandria ALEX

Alex-ID: agm033555635 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Al3Ag
Alex-ID
agm033555635
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.11
ų
Cell a
5.7554
Å
Cell b
5.5114
Å
Cell c
5.7558
Å
α angle
58.52
°
β angle
59.96
°
γ angle
58.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al3Ag
Ce
2.00 · 33.3%
Al
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.4100
eV/atom
Corrected total energy
-28.4159
eV
Raw total energy
-28.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
9.5351
Total magnetisation
1.5837
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Ce2Al3Ag

Computed at

2025-04-15 04:01:43

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: agm033555635).

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 agm033555635
data_agm033555635
_cell_length_a     5.75537
_cell_length_b     5.51140
_cell_length_c     5.75577
_cell_angle_alpha  58.52162
_cell_angle_beta   59.96065
_cell_angle_gamma  58.52895
_cell_volume       126.11064
_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 0.10671 0.68013 0.10670 1.00000
  Ce2 Ce 0.89329 0.31987 0.89330 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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