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CrSi2Ni7Ge2

Alexandria ALEX

Alex-ID: agm004590232 · Space group: I4/mmm (#139)

Basic Information

Formula
CrSi2Ni7Ge2
Alex-ID
agm004590232
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.20
ų
Cell a
3.4568
Å
Cell b
3.4568
Å
Cell c
13.2160
Å
α angle
82.49
°
β angle
82.49
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSi2Ni7Ge2
Cr
1.00 · 8.3%
Si
2.00 · 16.7%
Ni
7.00 · 58.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3533
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-70.9743
eV
Raw total energy
-70.9743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.8411
Total magnetisation
2.0288
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Si(Ni3Ge)2 Cr3Si SiNi2 NiGe

Computed at

2022-06-26 05:22:58.132417

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: agm004590232).

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 agm004590232
data_agm004590232
_cell_length_a     3.45683
_cell_length_b     3.45683
_cell_length_c     13.21596
_cell_angle_alpha  82.48949
_cell_angle_beta   82.48948
_cell_angle_gamma  90.01352
_cell_volume       155.20432
_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
  Si1 Si 0.63034 0.63034 0.73971 1.00000
  Si2 Si 0.36966 0.36966 0.26029 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.28066 0.28066 0.43843 1.00000
  Ni3 Ni 0.71934 0.71934 0.56157 1.00000
  Ni4 Ni 0.92939 0.42932 0.14076 1.00000
  Ni5 Ni 0.42932 0.92939 0.14076 1.00000
  Ni6 Ni 0.57068 0.07061 0.85924 1.00000
  Ni7 Ni 0.07061 0.57068 0.85924 1.00000
  Ge1 Ge 0.81113 0.81113 0.37750 1.00000
  Ge2 Ge 0.18887 0.18887 0.62250 1.00000
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