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CaHo2(NiGe)6

Alexandria ALEX

Alex-ID: agm020452004 · Space group: I4/mmm (#139)

Basic Information

Formula
CaHo2(NiGe)6
Alex-ID
agm020452004
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.22
ų
Cell a
15.1020
Å
Cell b
15.1020
Å
Cell c
15.1020
Å
α angle
164.52
°
β angle
164.52
°
γ angle
21.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo2(NiGe)6
Ca
1.00 · 6.7%
Ho
2.00 · 13.3%
Ni
6.00 · 40.0%
Ge
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.6349
eV/atom
Corrected total energy
-83.0897
eV
Raw total energy
-83.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.7232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Ho(NiGe)2 Ca(NiGe)2

Computed at

2024-12-21 00:41:29

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: agm020452004).

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 agm020452004
data_agm020452004
_cell_length_a     15.10204
_cell_length_b     15.10204
_cell_length_c     15.10204
_cell_angle_alpha  164.52346
_cell_angle_beta   164.52346
_cell_angle_gamma  21.95473
_cell_volume       245.21529
_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 0.00000 1.00000
  Ho1 Ho 0.33180 0.33180 0.00000 1.00000
  Ho2 Ho 0.66820 0.66820 0.00000 1.00000
  Ni1 Ni 0.91488 0.41488 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ni3 Ni 0.58512 0.08512 0.50000 1.00000
  Ni4 Ni 0.41488 0.91488 0.50000 1.00000
  Ni5 Ni 0.75000 0.25000 0.50000 1.00000
  Ni6 Ni 0.08512 0.58512 0.50000 1.00000
  Ge1 Ge 0.45559 0.45559 0.00000 1.00000
  Ge2 Ge 0.79032 0.79032 0.00000 1.00000
  Ge3 Ge 0.12531 0.12531 0.00000 1.00000
  Ge4 Ge 0.87469 0.87469 0.00000 1.00000
  Ge5 Ge 0.20968 0.20968 0.00000 1.00000
  Ge6 Ge 0.54441 0.54441 0.00000 1.00000
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