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Ca2Ni4Ge3Ru

Alexandria ALEX

Alex-ID: agm004508317 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Ni4Ge3Ru
Alex-ID
agm004508317
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
163.25
ų
Cell a
4.0011
Å
Cell b
4.0011
Å
Cell c
10.1974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni4Ge3Ru
Ca
2.00 · 20.0%
Ni
4.00 · 40.0%
Ge
3.00 · 30.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-54.1700
eV
Raw total energy
-54.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1481
Total magnetisation
0.8593
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CaGeRu Ca5Ni17Ge8 CaNi3Ge2 Ru

Computed at

2022-06-21 03:43:19.132352

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: agm004508317).

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 agm004508317
data_agm004508317
_cell_length_a     4.00111
_cell_length_b     4.00111
_cell_length_c     10.19736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.24845
_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 0.50000 0.00000 0.24881 1.00000
  Ca2 Ca 0.00000 0.50000 0.75119 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.63762 1.00000
  Ni4 Ni 0.00000 0.50000 0.36238 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.87088 1.00000
  Ge3 Ge 0.00000 0.50000 0.12912 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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