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U2Ni3Ge4

Alexandria ALEX

Alex-ID: agm005660076 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
U2Ni3Ge4
Alex-ID
agm005660076
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
292.22
ų
Cell a
5.6652
Å
Cell b
7.3500
Å
Cell c
7.5681
Å
α angle
90.00
°
β angle
111.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ni3Ge4
U
4.00 · 22.2%
Ni
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.3562
eV/atom
Corrected total energy
-123.2059
eV
Raw total energy
-123.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.4244
Total magnetisation
8.4753
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

U2NiGe2 U(NiGe)2 UGe3

Computed at

2023-06-27 18:00:15.949358

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: agm005660076).

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 agm005660076
data_agm005660076
_cell_length_a     5.66522
_cell_length_b     7.34997
_cell_length_c     7.56805
_cell_angle_alpha  90.00000
_cell_angle_beta   111.98015
_cell_angle_gamma  90.00000
_cell_volume       292.22240
_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 0.10767 0.59122 0.21535 1.00000
  U2 U 0.89233 0.40878 0.78465 1.00000
  U3 U 0.39233 0.09122 0.78465 1.00000
  U4 U 0.60767 0.90878 0.21535 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.51930 0.75000 0.53860 1.00000
  Ni4 Ni 0.98070 0.25000 0.46140 1.00000
  Ni5 Ni 0.48070 0.25000 0.46140 1.00000
  Ni6 Ni 0.01930 0.75000 0.53860 1.00000
  Ge1 Ge 0.69151 0.75000 0.88303 1.00000
  Ge2 Ge 0.80849 0.25000 0.11697 1.00000
  Ge3 Ge 0.30849 0.25000 0.11697 1.00000
  Ge4 Ge 0.19151 0.75000 0.88303 1.00000
  Ge5 Ge 0.18087 0.97694 0.36174 1.00000
  Ge6 Ge 0.81913 0.02306 0.63826 1.00000
  Ge7 Ge 0.31913 0.47694 0.63826 1.00000
  Ge8 Ge 0.68087 0.52306 0.36174 1.00000
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