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Ce2FeGe2

Alexandria ALEX

Alex-ID: agm005961398 · Space group: C2/m (#12)

Basic Information

Formula
Ce2FeGe2
Alex-ID
agm005961398
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.82
ų
Cell a
3.9483
Å
Cell b
5.8128
Å
Cell c
9.9645
Å
α angle
86.80
°
β angle
78.57
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2FeGe2
Ce
4.00 · 40.0%
Fe
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.5656
eV/atom
Corrected total energy
-64.7860
eV
Raw total energy
-64.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.3100
Total magnetisation
-0.3860
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

CeFeGe CeGe

Computed at

2023-08-03 18:17:10.197208

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: agm005961398).

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 agm005961398
data_agm005961398
_cell_length_a     3.94827
_cell_length_b     5.81283
_cell_length_c     9.96446
_cell_angle_alpha  86.80278
_cell_angle_beta   78.57308
_cell_angle_gamma  70.14645
_cell_volume       210.81811
_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 0.71642 0.20969 0.35747 1.00000
  Ce2 Ce 0.90083 0.30916 0.88918 1.00000
  Ce3 Ce 0.28358 0.79031 0.64253 1.00000
  Ce4 Ce 0.09917 0.69084 0.11082 1.00000
  Fe1 Fe 0.55219 0.18569 0.70993 1.00000
  Fe2 Fe 0.44781 0.81431 0.29007 1.00000
  Ge1 Ge 0.03853 0.33405 0.58888 1.00000
  Ge2 Ge 0.62136 0.87409 0.88320 1.00000
  Ge3 Ge 0.96147 0.66595 0.41112 1.00000
  Ge4 Ge 0.37864 0.12591 0.11680 1.00000
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