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Ce3AgGe5

Alexandria ALEX

Alex-ID: agm003565352 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3AgGe5
Alex-ID
agm003565352
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
388.55
ų
Cell a
6.0002
Å
Cell b
8.6472
Å
Cell c
8.6472
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3AgGe5
Ce
6.00 · 33.3%
Ag
2.00 · 11.1%
Ge
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.5186
eV/atom
Corrected total energy
-96.8142
eV
Raw total energy
-96.8141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2024
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ce3Ge5 Ag

Computed at

2022-03-24 21:38:56.528094

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: agm003565352).

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 agm003565352
data_agm003565352
_cell_length_a     6.00025
_cell_length_b     8.64721
_cell_length_c     8.64721
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.55435
_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 0.75000 0.37729 0.00000 1.00000
  Ce2 Ce 0.75000 0.62271 0.62271 1.00000
  Ce3 Ce 0.75000 0.00000 0.37729 1.00000
  Ce4 Ce 0.25000 0.62271 0.00000 1.00000
  Ce5 Ce 0.25000 0.37729 0.37729 1.00000
  Ce6 Ce 0.25000 0.00000 0.62271 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Ge3 Ge 0.00000 0.66667 0.33333 1.00000
  Ge4 Ge 0.50000 0.33333 0.66667 1.00000
  Ge5 Ge 0.75000 0.72162 0.00000 1.00000
  Ge6 Ge 0.75000 0.27838 0.27838 1.00000
  Ge7 Ge 0.75000 0.00000 0.72162 1.00000
  Ge8 Ge 0.25000 0.27838 0.00000 1.00000
  Ge9 Ge 0.25000 0.72162 0.72162 1.00000
  Ge10 Ge 0.25000 0.00000 0.27838 1.00000
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