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Ca(Ni3Ge)2

Alexandria ALEX

Alex-ID: agm005656980 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Ni3Ge)2
Alex-ID
agm005656980
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.51
ų
Cell a
4.2602
Å
Cell b
5.7326
Å
Cell c
5.7326
Å
α angle
74.88
°
β angle
85.58
°
γ angle
85.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ni3Ge)2
Ca
1.00 · 11.1%
Ni
6.00 · 66.7%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
-0.0972
eV/atom
Corrected total energy
-46.8147
eV
Raw total energy
-46.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
8.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_935_spg12

Decomposition

Ni3Ge Ca5Ni17Ge8 Ni

Computed at

2023-07-06 14:04:32.086492

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: agm005656980).

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 agm005656980
data_agm005656980
_cell_length_a     4.26016
_cell_length_b     5.73261
_cell_length_c     5.73261
_cell_angle_alpha  74.87641
_cell_angle_beta   85.57809
_cell_angle_gamma  85.57809
_cell_volume       134.51317
_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
  Ca1 Ca 1.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25065 0.09256 0.43953 1.00000
  Ni2 Ni 0.74935 0.90744 0.56047 1.00000
  Ni3 Ni 0.74935 0.56047 0.90744 1.00000
  Ni4 Ni 0.50000 0.69664 0.30336 1.00000
  Ni5 Ni 0.50000 0.30336 0.69664 1.00000
  Ni6 Ni 0.25065 0.43953 0.09256 1.00000
  Ge1 Ge 0.24198 0.67843 0.67843 1.00000
  Ge2 Ge 0.75802 0.32158 0.32158 1.00000
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