Navigation

HEAS Data Platform · Materials Science Database

Ca6Ni3Ge14

Alexandria ALEX

Alex-ID: agm008501736 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ca6Ni3Ge14
Alex-ID
agm008501736
Elements
3
Sites
23
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
464.27
ų
Cell a
4.1522
Å
Cell b
4.2806
Å
Cell c
26.1208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ni3Ge14
Ca
6.00 · 26.1%
Ni
3.00 · 13.0%
Ge
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.4171
eV/atom
Corrected total energy
-103.5997
eV
Raw total energy
-103.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.6180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C14_2_spg25

Decomposition

CaNiGe3 CaGe2 Ca3Ni3Ge7

Computed at

2024-03-20 17:23:56

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: agm008501736).

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 agm008501736
data_agm008501736
_cell_length_a     4.15224
_cell_length_b     4.28056
_cell_length_c     26.12082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.26943
_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 0.50000 0.18315 1.00000
  Ca2 Ca 0.50000 0.50000 0.68489 1.00000
  Ca3 Ca 0.50000 0.50000 0.31629 1.00000
  Ca4 Ca 0.00000 0.50000 0.81945 1.00000
  Ca5 Ca 0.50000 0.00000 0.00129 1.00000
  Ca6 Ca 0.00000 0.00000 0.50577 1.00000
  Ni1 Ni 0.50000 0.00000 0.87118 1.00000
  Ni2 Ni 0.50000 0.00000 0.12979 1.00000
  Ni3 Ni 0.00000 0.00000 0.63458 1.00000
  Ge1 Ge 0.00000 0.50000 0.41006 1.00000
  Ge2 Ge 0.50000 0.50000 0.91419 1.00000
  Ge3 Ge 0.50000 0.50000 0.08729 1.00000
  Ge4 Ge 0.00000 0.50000 0.58948 1.00000
  Ge5 Ge 0.00000 0.00000 0.08643 1.00000
  Ge6 Ge 0.50000 0.00000 0.59075 1.00000
  Ge7 Ge 0.50000 0.00000 0.40961 1.00000
  Ge8 Ge 0.00000 0.00000 0.91485 1.00000
  Ge9 Ge 0.00000 0.00000 0.27904 1.00000
  Ge10 Ge 0.50000 0.00000 0.78128 1.00000
  Ge11 Ge 0.50000 0.00000 0.22012 1.00000
  Ge12 Ge 0.00000 0.00000 0.72384 1.00000
  Ge13 Ge 0.00000 0.50000 0.99313 1.00000
  Ge14 Ge 0.50000 0.50000 0.48197 1.00000
Get direct link