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Ac(Fe2Ge)2

Alexandria ALEX

Alex-ID: agm024207638 · Space group: R-3m (#166)

Basic Information

Formula
Ac(Fe2Ge)2
Alex-ID
agm024207638
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.26
ų
Cell a
8.4725
Å
Cell b
8.4725
Å
Cell c
8.4725
Å
α angle
28.11
°
β angle
28.11
°
γ angle
28.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Fe2Ge)2
Ac
1.00 · 14.3%
Fe
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3170
eV/atom
Corrected total energy
-49.4126
eV
Raw total energy
-49.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
2.5819
Total magnetisation
8.6839
μB

Additional Information

Prototype ID

AB2C4_447_spg166

Decomposition

Ac(Fe2Ge)2

Computed at

2025-02-04 12:31:38

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: agm024207638).

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 agm024207638
data_agm024207638
_cell_length_a     8.47253
_cell_length_b     8.47253
_cell_length_c     8.47253
_cell_angle_alpha  28.10867
_cell_angle_beta   28.10867
_cell_angle_gamma  28.10867
_cell_volume       119.25998
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.85671 0.85671 0.85671 1.00000
  Fe2 Fe 0.14329 0.14329 0.14329 1.00000
  Fe3 Fe 0.45158 0.45158 0.45158 1.00000
  Fe4 Fe 0.54842 0.54842 0.54842 1.00000
  Ge1 Ge 0.24400 0.24400 0.24400 1.00000
  Ge2 Ge 0.75600 0.75600 0.75600 1.00000
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