Navigation

HEAS Data Platform · Materials Science Database

U(Fe2Ge)2

Alexandria ALEX

Alex-ID: agm005262433 · Space group: P4_2/mnm (#136)

Basic Information

Formula
U(Fe2Ge)2
Alex-ID
agm005262433
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
201.68
ų
Cell a
7.0579
Å
Cell b
7.0579
Å
Cell c
4.0487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Fe2Ge)2
U
2.00 · 14.3%
Fe
8.00 · 57.1%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.1710
eV/atom
Corrected total energy
-111.1419
eV
Raw total energy
-111.1419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2691
Total magnetisation
10.8993
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

U(Fe2Ge3)2 UFe2Ge Fe3Ge

Computed at

2023-05-06 15:05:40.818267

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: agm005262433).

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 agm005262433
data_agm005262433
_cell_length_a     7.05789
_cell_length_b     7.05789
_cell_length_c     4.04871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.68193
_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 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.13471 0.60599 0.50000 1.00000
  Fe2 Fe 0.86529 0.39401 0.50000 1.00000
  Fe3 Fe 0.63471 0.89401 0.00000 1.00000
  Fe4 Fe 0.36529 0.10599 0.00000 1.00000
  Fe5 Fe 0.60599 0.13471 0.50000 1.00000
  Fe6 Fe 0.39401 0.86529 0.50000 1.00000
  Fe7 Fe 0.89401 0.63471 0.00000 1.00000
  Fe8 Fe 0.10599 0.36529 0.00000 1.00000
  Ge1 Ge 0.28955 0.28955 0.50000 1.00000
  Ge2 Ge 0.71045 0.71045 0.50000 1.00000
  Ge3 Ge 0.78955 0.21045 0.00000 1.00000
  Ge4 Ge 0.21045 0.78955 0.00000 1.00000
Get direct link