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Ca2Hf(CoGe)2

Alexandria ALEX

Alex-ID: agm024491120 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Hf(CoGe)2
Alex-ID
agm024491120
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.84
ų
Cell a
10.4562
Å
Cell b
10.4562
Å
Cell c
10.4562
Å
α angle
23.13
°
β angle
23.13
°
γ angle
23.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf(CoGe)2
Ca
2.00 · 28.6%
Hf
1.00 · 14.3%
Co
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-40.7633
eV
Raw total energy
-40.7633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
4.9894
Total magnetisation
1.2601
μB

Additional Information

Prototype ID

AB2C2D2_476_spg12

Decomposition

Hf6Co16Ge7 HfCoGe HfCo2 Ca2Ge

Computed at

2025-06-07 14:59:18

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: agm024491120).

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 agm024491120
data_agm024491120
_cell_length_a     10.45617
_cell_length_b     10.45617
_cell_length_c     10.45617
_cell_angle_alpha  23.12960
_cell_angle_beta   23.12960
_cell_angle_gamma  23.12960
_cell_volume       154.83667
_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 0.88862 0.88862 0.88862 1.00000
  Ca2 Ca 0.11138 0.11138 0.11138 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.36624 0.36624 0.36624 1.00000
  Co2 Co 0.63376 0.63376 0.63376 1.00000
  Ge1 Ge 0.28181 0.28181 0.28181 1.00000
  Ge2 Ge 0.71819 0.71819 0.71819 1.00000
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