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CaNi2(GePt)2

Alexandria ALEX

Alex-ID: agm025447579 · Space group: C2/m (#12)

Basic Information

Formula
CaNi2(GePt)2
Alex-ID
agm025447579
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.10
ų
Cell a
4.4303
Å
Cell b
4.4303
Å
Cell c
7.6356
Å
α angle
81.20
°
β angle
98.80
°
γ angle
126.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi2(GePt)2
Ca
1.00 · 14.3%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.5415
eV/atom
Corrected total energy
-38.7712
eV
Raw total energy
-38.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
4.3214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

CaGe2Pt3 Ni3Ge Ca4Ge6Pt7 CaPt2

Computed at

2025-04-30 11:30:04

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: agm025447579).

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 agm025447579
data_agm025447579
_cell_length_a     4.43029
_cell_length_b     4.43029
_cell_length_c     7.63564
_cell_angle_alpha  81.19554
_cell_angle_beta   98.80446
_cell_angle_gamma  126.88860
_cell_volume       118.09731
_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
  Ni1 Ni 0.13428 0.86572 0.93443 1.00000
  Ni2 Ni 0.86572 0.13428 0.06557 1.00000
  Ge1 Ge 0.72574 0.27426 0.76534 1.00000
  Ge2 Ge 0.27426 0.72574 0.23466 1.00000
  Pt1 Pt 0.57998 0.42002 0.19874 1.00000
  Pt2 Pt 0.42002 0.57998 0.80126 1.00000
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