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Cr3(NiGe)4

Alexandria ALEX

Alex-ID: agm002145641 · Space group: Immm (#71)

Basic Information

Formula
Cr3(NiGe)4
Alex-ID
agm002145641
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.51
ų
Cell a
3.6955
Å
Cell b
6.6917
Å
Cell c
7.2202
Å
α angle
117.60
°
β angle
104.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(NiGe)4
Ni
4.00 · 36.4%
Ge
4.00 · 36.4%
Cr
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.1221
eV/atom
Corrected total energy
-71.8185
eV
Raw total energy
-71.8185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
6.3046
Total magnetisation
9.5187
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NiGe Ni5Ge3 Cr3Ge

Computed at

2023-03-25 02:20:16.692199

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: agm002145641).

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 agm002145641
data_agm002145641
_cell_length_a     3.69554
_cell_length_b     6.69175
_cell_length_c     7.22019
_cell_angle_alpha  117.59917
_cell_angle_beta   104.80721
_cell_angle_gamma  90.00139
_cell_volume       151.51220
_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 0.67649 0.48040 0.35286 1.00000
  Ni2 Ni 0.32341 0.12751 0.64706 1.00000
  Ni3 Ni 0.32351 0.51960 0.64714 1.00000
  Ni4 Ni 0.67659 0.87249 0.35294 1.00000
  Ge1 Ge 0.77603 0.27611 0.55218 1.00000
  Ge2 Ge 0.22397 0.72389 0.44782 1.00000
  Ge3 Ge 0.50003 0.80622 0.00004 1.00000
  Ge4 Ge 0.49997 0.19378 0.99996 1.00000
  Cr1 Cr 0.88028 0.88042 0.76085 1.00000
  Cr2 Cr 0.11972 0.11958 0.23915 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
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