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U3Ni8Ge3

Alexandria ALEX

Alex-ID: agm008657445 · Space group: C2/m (#12)

Basic Information

Formula
U3Ni8Ge3
Alex-ID
agm008657445
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.81
ų
Cell a
7.6011
Å
Cell b
7.6011
Å
Cell c
8.5621
Å
α angle
55.18
°
β angle
55.18
°
γ angle
31.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ni8Ge3
U
3.00 · 21.4%
Ni
8.00 · 57.1%
Ge
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-98.6073
eV
Raw total energy
-98.6073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.9691
Total magnetisation
4.2166
μB

Additional Information

Prototype ID

A3B3C8_79_spg2

Decomposition

U2(Ni3Ge)3 U(NiGe)2 U2Ni3Ge

Computed at

2024-04-22 20:43:59.820803

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: agm008657445).

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 agm008657445
data_agm008657445
_cell_length_a     7.60113
_cell_length_b     7.60113
_cell_length_c     8.56206
_cell_angle_alpha  55.17774
_cell_angle_beta   55.17774
_cell_angle_gamma  31.45537
_cell_volume       207.81453
_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 0.70539 0.70539 0.32414 1.00000
  U2 U 0.29461 0.29461 0.67586 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87715 0.87715 0.39598 1.00000
  Ni2 Ni 0.12285 0.12285 0.60402 1.00000
  Ni3 Ni 0.12791 0.12791 0.15639 1.00000
  Ni4 Ni 0.87209 0.87209 0.84361 1.00000
  Ni5 Ni 0.50066 0.50066 0.67658 1.00000
  Ni6 Ni 0.49934 0.49934 0.32342 1.00000
  Ni7 Ni 0.65617 0.65617 0.71675 1.00000
  Ni8 Ni 0.34383 0.34383 0.28325 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.33236 0.33236 0.01365 1.00000
  Ge3 Ge 0.66764 0.66764 0.98635 1.00000
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