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CeAg6

Alexandria ALEX

Alex-ID: agm039914432 · Space group: I4/mmm (#139)

Basic Information

Formula
CeAg6
Alex-ID
agm039914432
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.80
ų
Cell a
5.7932
Å
Cell b
5.7932
Å
Cell c
5.7932
Å
α angle
102.94
°
β angle
102.94
°
γ angle
123.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg6
Ce
1.00 · 14.3%
Ag
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-23.4959
eV
Raw total energy
-23.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
9.1762
Total magnetisation
1.2010
μB

Additional Information

Prototype ID

AB6_60_spg139

Decomposition

CeAg5 Ag

Computed at

2025-04-17 13:42:55

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: agm039914432).

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 agm039914432
data_agm039914432
_cell_length_a     5.79317
_cell_length_b     5.79317
_cell_length_c     5.79317
_cell_angle_alpha  102.93870
_cell_angle_beta   102.93870
_cell_angle_gamma  123.51692
_cell_volume       142.79989
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.30608 0.30608 0.61216 1.00000
  Ag2 Ag 0.69392 0.69392 0.38784 1.00000
  Ag3 Ag 0.69392 0.30608 0.00000 1.00000
  Ag4 Ag 0.30608 0.69392 0.00000 1.00000
  Ag5 Ag 0.25000 0.75000 0.50000 1.00000
  Ag6 Ag 0.75000 0.25000 0.50000 1.00000
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