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Ce6Ge5Au

Alexandria ALEX

Alex-ID: agm006137487 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce6Ge5Au
Alex-ID
agm006137487
Elements
3
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
688.42
ų
Cell a
7.4499
Å
Cell b
7.4499
Å
Cell c
14.3227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ge5Au
Ge
10.00 · 41.7%
Au
2.00 · 8.3%
Ce
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2242
eV/atom
Formation energy
-0.4962
eV/atom
Corrected total energy
-135.8446
eV
Raw total energy
-135.8446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.3624
Total magnetisation
9.4789
μB

Additional Information

Prototype ID

AB5C6_6_spg193

Decomposition

Ce5Ge4 Ce7Au10 CeGe

Computed at

2023-08-27 08:02:50.865484

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: agm006137487).

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 agm006137487
data_agm006137487
_cell_length_a     7.44986
_cell_length_b     7.44986
_cell_length_c     14.32269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       688.41699
_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
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.50000 1.00000
  Ge3 Ge 0.33333 0.66667 0.00000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
  Ge5 Ge 0.34525 0.00000 0.25000 1.00000
  Ge6 Ge 0.00000 0.34525 0.25000 1.00000
  Ge7 Ge 0.65475 0.65475 0.25000 1.00000
  Ge8 Ge 0.65475 1.00000 0.75000 1.00000
  Ge9 Ge 1.00000 0.65475 0.75000 1.00000
  Ge10 Ge 0.34525 0.34525 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.25000 1.00000
  Au2 Au 0.00000 0.00000 0.75000 1.00000
  Ce1 Ce 0.65488 0.00000 0.12080 1.00000
  Ce2 Ce 0.00000 0.65488 0.12080 1.00000
  Ce3 Ce 0.34512 0.34512 0.12080 1.00000
  Ce4 Ce 0.34512 1.00000 0.62080 1.00000
  Ce5 Ce 1.00000 0.34512 0.62080 1.00000
  Ce6 Ce 0.65488 0.65488 0.62080 1.00000
  Ce7 Ce 0.00000 0.65488 0.37920 1.00000
  Ce8 Ce 0.65488 0.00000 0.37920 1.00000
  Ce9 Ce 0.34512 0.34512 0.37920 1.00000
  Ce10 Ce 1.00000 0.34512 0.87920 1.00000
  Ce11 Ce 0.34512 1.00000 0.87920 1.00000
  Ce12 Ce 0.65488 0.65488 0.87920 1.00000
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