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Ca(CeAg3)2

Alexandria ALEX

Alex-ID: agm017384527 · Space group: R-3m (#166)

Basic Information

Formula
Ca(CeAg3)2
Alex-ID
agm017384527
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.35
ų
Cell a
5.9286
Å
Cell b
5.9286
Å
Cell c
5.9286
Å
α angle
90.62
°
β angle
90.62
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CeAg3)2
Ca
1.00 · 11.1%
Ce
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-32.4762
eV
Raw total energy
-32.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9045
Total magnetisation
2.4188
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

CaAg2 CeAg2

Computed at

2024-11-01 14:59:07.428210

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: agm017384527).

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 agm017384527
data_agm017384527
_cell_length_a     5.92864
_cell_length_b     5.92864
_cell_length_c     5.92864
_cell_angle_alpha  90.61988
_cell_angle_beta   90.61988
_cell_angle_gamma  90.61988
_cell_volume       208.34758
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.34717 0.34717 0.34717 1.00000
  Ce2 Ce 0.65283 0.65283 0.65283 1.00000
  Ag1 Ag 0.50000 0.83574 0.16426 1.00000
  Ag2 Ag 0.83574 0.16426 0.50000 1.00000
  Ag3 Ag 0.50000 0.16426 0.83574 1.00000
  Ag4 Ag 0.83574 0.50000 0.16426 1.00000
  Ag5 Ag 0.16426 0.83574 0.50000 1.00000
  Ag6 Ag 0.16426 0.50000 0.83574 1.00000
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