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CaNb(NiGe)2

Alexandria ALEX

Alex-ID: agm048036645 · Space group: P-3m1 (#164)

Basic Information

Formula
CaNb(NiGe)2
Alex-ID
agm048036645
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
103.81
ų
Cell a
4.1627
Å
Cell b
4.1627
Å
Cell c
6.9177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb(NiGe)2
Ca
1.00 · 16.7%
Nb
1.00 · 16.7%
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.5108
eV/atom
Corrected total energy
-35.9393
eV
Raw total energy
-35.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_564_spg12

Decomposition

NbNiGe CaNiGe

Computed at

2024-12-02 23:20:01

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: agm048036645).

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 agm048036645
data_agm048036645
_cell_length_a     4.16272
_cell_length_b     4.16272
_cell_length_c     6.91770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       103.81172
_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 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.17543 1.00000
  Ni2 Ni 0.33333 0.66667 0.82457 1.00000
  Ge1 Ge 0.66667 0.33333 0.79331 1.00000
  Ge2 Ge 0.33333 0.66667 0.20669 1.00000
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