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Ce2AlFe12Ge11

Alexandria ALEX

Alex-ID: agm019772423 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ce2AlFe12Ge11
Alex-ID
agm019772423
Elements
4
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
372.69
ų
Cell a
5.1065
Å
Cell b
5.1065
Å
Cell c
16.5035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlFe12Ge11
Ce
2.00 · 7.7%
Al
1.00 · 3.8%
Fe
12.00 · 46.2%
Ge
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.2590
eV/atom
Corrected total energy
-174.6904
eV
Raw total energy
-174.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
23.1991
Total magnetisation
20.8723
μB

Additional Information

Prototype ID

AB2C11D12_0_spg187

Decomposition

Al(Fe4Ge)3 CeFeGe3 Al5Fe6Ge FeGe

Computed at

2024-12-08 02:38:39

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: agm019772423).

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 agm019772423
data_agm019772423
_cell_length_a     5.10647
_cell_length_b     5.10647
_cell_length_c     16.50349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.69028
_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 0.33333 0.66667 0.25033 1.00000
  Ce2 Ce 0.33333 0.66667 0.74967 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.83308 0.66616 0.12656 1.00000
  Fe2 Fe 0.83353 0.66706 0.62429 1.00000
  Fe3 Fe 0.33384 0.16692 0.12656 1.00000
  Fe4 Fe 0.33294 0.16647 0.62429 1.00000
  Fe5 Fe 0.83308 0.16692 0.12656 1.00000
  Fe6 Fe 0.83353 0.16647 0.62429 1.00000
  Fe7 Fe 0.83308 0.66616 0.87344 1.00000
  Fe8 Fe 0.83353 0.66706 0.37571 1.00000
  Fe9 Fe 0.33384 0.16692 0.87344 1.00000
  Fe10 Fe 0.33294 0.16647 0.37571 1.00000
  Fe11 Fe 0.83308 0.16692 0.87344 1.00000
  Fe12 Fe 0.83353 0.16647 0.37571 1.00000
  Ge1 Ge 0.66667 0.33333 0.74871 1.00000
  Ge2 Ge 0.66667 0.33333 0.25129 1.00000
  Ge3 Ge 0.00000 0.00000 0.25110 1.00000
  Ge4 Ge 0.00000 0.00000 0.74890 1.00000
  Ge5 Ge 0.33333 0.66667 0.07561 1.00000
  Ge6 Ge 0.33333 0.66667 0.57546 1.00000
  Ge7 Ge 0.33333 0.66667 0.92439 1.00000
  Ge8 Ge 0.33333 0.66667 0.42454 1.00000
  Ge9 Ge 0.66667 0.33333 0.50000 1.00000
  Ge10 Ge 0.00000 0.00000 0.00000 1.00000
  Ge11 Ge 0.00000 0.00000 0.50000 1.00000
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