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Ca2Ni5Ge4

Alexandria ALEX

Alex-ID: agm020079398 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca2Ni5Ge4
Alex-ID
agm020079398
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
362.91
ų
Cell a
6.3832
Å
Cell b
6.3832
Å
Cell c
10.0979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni5Ge4
Ca
4.00 · 18.2%
Ni
10.00 · 45.5%
Ge
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-112.5444
eV
Raw total energy
-112.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
9.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_61_spg63

Decomposition

Ca(NiGe)2 CaNi3Ge2

Computed at

2025-02-27 03:02:07

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: agm020079398).

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 agm020079398
data_agm020079398
_cell_length_a     6.38317
_cell_length_b     6.38317
_cell_length_c     10.09789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.10895
_cell_volume       362.90975
_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 0.21978 0.78022 0.00000 1.00000
  Ca2 Ca 0.21978 0.78022 0.50000 1.00000
  Ca3 Ca 0.78022 0.21978 0.00000 1.00000
  Ca4 Ca 0.78022 0.21978 0.50000 1.00000
  Ni1 Ni 0.97609 0.97609 0.25000 1.00000
  Ni2 Ni 0.02391 0.02391 0.75000 1.00000
  Ni3 Ni 0.50118 0.22262 0.25000 1.00000
  Ni4 Ni 0.77738 0.49882 0.75000 1.00000
  Ni5 Ni 0.49882 0.77738 0.75000 1.00000
  Ni6 Ni 0.22262 0.50118 0.25000 1.00000
  Ni7 Ni 0.61774 0.61774 0.11780 1.00000
  Ni8 Ni 0.38226 0.38226 0.88220 1.00000
  Ni9 Ni 0.61774 0.61774 0.38220 1.00000
  Ni10 Ni 0.38226 0.38226 0.61780 1.00000
  Ge1 Ge 0.55749 0.89415 0.25000 1.00000
  Ge2 Ge 0.10585 0.44251 0.75000 1.00000
  Ge3 Ge 0.44251 0.10585 0.75000 1.00000
  Ge4 Ge 0.89415 0.55749 0.25000 1.00000
  Ge5 Ge 0.24511 0.24511 0.08988 1.00000
  Ge6 Ge 0.75489 0.75489 0.91012 1.00000
  Ge7 Ge 0.24511 0.24511 0.41012 1.00000
  Ge8 Ge 0.75489 0.75489 0.58988 1.00000
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