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CrNi6Ge

Alexandria ALEX

Alex-ID: agm005752691 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CrNi6Ge
Alex-ID
agm005752691
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.78
ų
Cell a
3.6338
Å
Cell b
3.6338
Å
Cell c
7.4103
Å
α angle
75.81
°
β angle
75.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi6Ge
Cr
1.00 · 12.5%
Ni
6.00 · 75.0%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.0519
eV/atom
Corrected total energy
-49.3590
eV
Raw total energy
-49.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.8512
Total magnetisation
4.4750
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

CrNi2 Ni3Ge Ni

Computed at

2023-07-24 18:44:15.251218

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: agm005752691).

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 agm005752691
data_agm005752691
_cell_length_a     3.63375
_cell_length_b     3.63375
_cell_length_c     7.41025
_cell_angle_alpha  75.80727
_cell_angle_beta   75.80753
_cell_angle_gamma  90.00055
_cell_volume       91.77574
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74984 0.74982 0.50034 1.00000
  Ni2 Ni 0.62669 0.12668 0.74662 1.00000
  Ni3 Ni 0.12670 0.62669 0.74662 1.00000
  Ni4 Ni 0.37331 0.87332 0.25338 1.00000
  Ni5 Ni 0.25016 0.25018 0.49966 1.00000
  Ni6 Ni 0.87330 0.37331 0.25338 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
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