Navigation

HEAS Data Platform · Materials Science Database

U(Fe2Ge)2

Alexandria ALEX

Alex-ID: agm024229431 · Space group: R-3m (#166)

Basic Information

Formula
U(Fe2Ge)2
Alex-ID
agm024229431
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.19
ų
Cell a
4.0648
Å
Cell b
4.0646
Å
Cell c
7.6508
Å
α angle
74.58
°
β angle
74.58
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-55.6625
eV
Raw total energy
-55.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.7288
Total magnetisation
5.5871
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

U(Fe2Ge3)2 UFe2Ge Fe3Ge

Computed at

2025-05-02 08:40:57

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: agm024229431).

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 agm024229431
data_agm024229431
_cell_length_a     4.06477
_cell_length_b     4.06456
_cell_length_c     7.65082
_cell_angle_alpha  74.58358
_cell_angle_beta   74.58219
_cell_angle_gamma  60.00295
_cell_volume       104.18590
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.14053 0.14048 0.57835 1.00000
  Fe2 Fe 0.85947 0.85952 0.42165 1.00000
  Fe3 Fe 0.55541 0.55550 0.33377 1.00000
  Fe4 Fe 0.44459 0.44450 0.66623 1.00000
  Ge1 Ge 0.74689 0.74684 0.75935 1.00000
  Ge2 Ge 0.25311 0.25316 0.24065 1.00000
Get direct link