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U2NiGe2Ru

Alexandria ALEX

Alex-ID: agm045007461 · Space group: Pmc2_1 (#26)

Basic Information

Formula
U2NiGe2Ru
Alex-ID
agm045007461
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
213.87
ų
Cell a
4.3372
Å
Cell b
6.5775
Å
Cell c
7.4969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2NiGe2Ru
U
4.00 · 33.3%
Ni
2.00 · 16.7%
Ge
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-98.5482
eV
Raw total energy
-98.5482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.0938
Total magnetisation
5.5527
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

UNiGe U2Ge U4Ge6Ru7 U2NiRu

Computed at

2025-01-21 06:26:01

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: agm045007461).

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 agm045007461
data_agm045007461
_cell_length_a     4.33717
_cell_length_b     6.57753
_cell_length_c     7.49691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.87076
_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 0.50286 0.46463 1.00000
  U2 U 0.00000 0.00286 0.53537 1.00000
  U3 U 0.50000 0.47953 0.04061 1.00000
  U4 U 0.50000 0.97953 0.95939 1.00000
  Ni1 Ni 0.00000 0.79974 0.16844 1.00000
  Ni2 Ni 0.00000 0.29974 0.83156 1.00000
  Ge1 Ge 0.00000 0.18779 0.15377 1.00000
  Ge2 Ge 0.00000 0.68779 0.84623 1.00000
  Ge3 Ge 0.50000 0.79567 0.32524 1.00000
  Ge4 Ge 0.50000 0.29567 0.67476 1.00000
  Ru1 Ru 0.50000 0.23624 0.33634 1.00000
  Ru2 Ru 0.50000 0.73624 0.66366 1.00000
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