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Ni5(GeAs)2

Alexandria ALEX

Alex-ID: agm003316617 · Space group: C2/m (#12)

Basic Information

Formula
Ni5(GeAs)2
Alex-ID
agm003316617
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.07
ų
Cell a
3.9625
Å
Cell b
6.3493
Å
Cell c
6.9570
Å
α angle
124.74
°
β angle
90.00
°
γ angle
108.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(GeAs)2
Ni
5.00 · 55.6%
Ge
2.00 · 22.2%
As
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-48.7355
eV
Raw total energy
-48.7355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.4864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Ni11As8 NiGe Ni5Ge3

Computed at

2022-01-20 11:01:05.963692

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: agm003316617).

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 agm003316617
data_agm003316617
_cell_length_a     3.96254
_cell_length_b     6.34929
_cell_length_c     6.95702
_cell_angle_alpha  124.73588
_cell_angle_beta   90.00000
_cell_angle_gamma  108.18257
_cell_volume       133.06728
_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
  Ni1 Ni 0.41344 0.82687 0.09887 1.00000
  Ni2 Ni 0.58656 0.17313 0.90113 1.00000
  Ni3 Ni 0.09066 0.18131 0.42704 1.00000
  Ni4 Ni 0.90934 0.81869 0.57296 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.16052 0.32103 0.82975 1.00000
  Ge2 Ge 0.83948 0.67897 0.17025 1.00000
  As1 As 0.34557 0.69114 0.69737 1.00000
  As2 As 0.65443 0.30886 0.30263 1.00000
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