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U3Ni3(GeAs)2

Alexandria ALEX

Alex-ID: agm015998528 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
U3Ni3(GeAs)2
Alex-ID
agm015998528
Elements
4
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
354.55
ų
Cell a
7.7226
Å
Cell b
7.7226
Å
Cell c
7.7226
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ni3(GeAs)2
U
6.00 · 30.0%
Ni
6.00 · 30.0%
Ge
4.00 · 20.0%
As
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5145
eV/atom
Corrected total energy
-149.7903
eV
Raw total energy
-149.7902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3197
Total magnetisation
8.0121
μB

Additional Information

Prototype ID

A2B2C3D3_5_spg199

Decomposition

U2Ni3Ge U3Ni3As4 UAs U(NiGe)2

Computed at

2024-09-30 15:24:03.415211

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: agm015998528).

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 agm015998528
data_agm015998528
_cell_length_a     7.72262
_cell_length_b     7.72262
_cell_length_c     7.72262
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       354.54550
_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 0.25000 0.62325 0.37325 1.00000
  U2 U 0.75000 0.87675 0.12675 1.00000
  U3 U 0.37325 0.25000 0.62325 1.00000
  U4 U 0.12675 0.75000 0.87675 1.00000
  U5 U 0.62325 0.37325 0.25000 1.00000
  U6 U 0.87675 0.12675 0.75000 1.00000
  Ni1 Ni 0.25000 0.12530 0.87530 1.00000
  Ni2 Ni 0.75000 0.37470 0.62470 1.00000
  Ni3 Ni 0.87530 0.25000 0.12530 1.00000
  Ni4 Ni 0.62470 0.75000 0.37470 1.00000
  Ni5 Ni 0.12530 0.87530 0.25000 1.00000
  Ni6 Ni 0.37470 0.62470 0.75000 1.00000
  Ge1 Ge 0.50000 0.00000 0.33240 1.00000
  Ge2 Ge 0.00000 0.33240 0.50000 1.00000
  Ge3 Ge 0.33240 0.50000 0.00000 1.00000
  Ge4 Ge 0.16760 0.16760 0.16760 1.00000
  As1 As 0.00000 0.83503 0.50000 1.00000
  As2 As 0.50000 0.00000 0.83503 1.00000
  As3 As 0.83503 0.50000 0.00000 1.00000
  As4 As 0.66497 0.66497 0.66497 1.00000
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