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Ce2FeGe4Ru3

Alexandria ALEX

Alex-ID: agm040252159 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2FeGe4Ru3
Alex-ID
agm040252159
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
179.21
ų
Cell a
4.2354
Å
Cell b
4.2354
Å
Cell c
9.9901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2FeGe4Ru3
Ce
2.00 · 20.0%
Fe
1.00 · 10.0%
Ge
4.00 · 40.0%
Ru
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.5849
eV/atom
Corrected total energy
-72.4769
eV
Raw total energy
-72.4769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5600
Total magnetisation
1.2571
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

Ce2Fe2Ge5Ru Ce(GeRu)2 Ce(Fe2Ge)2 Ce4Ge6Ru7

Computed at

2024-12-05 03:14:13

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: agm040252159).

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 agm040252159
data_agm040252159
_cell_length_a     4.23536
_cell_length_b     4.23536
_cell_length_c     9.99015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.20628
_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 0.50000 0.75327 1.00000
  Ce2 Ce 0.50000 0.00000 0.24673 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.88429 1.00000
  Ge2 Ge 0.00000 0.50000 0.37759 1.00000
  Ge3 Ge 0.00000 0.50000 0.11571 1.00000
  Ge4 Ge 0.50000 0.00000 0.62241 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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