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Hf(CoGe)2

Alexandria ALEX

Alex-ID: agm003393995 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Hf(CoGe)2
Alex-ID
agm003393995
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.52
ų
Cell a
3.8485
Å
Cell b
3.8485
Å
Cell c
10.2601
Å
α angle
100.81
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(CoGe)2
Hf
2.00 · 20.0%
Co
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-70.4976
eV
Raw total energy
-70.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.7239
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1386_spg139

Decomposition

Co5Ge7 Hf4Co7Ge6 Ge

Computed at

2022-02-10 04:19:25.071460

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: agm003393995).

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 agm003393995
data_agm003393995
_cell_length_a     3.84852
_cell_length_b     3.84852
_cell_length_c     10.26012
_cell_angle_alpha  100.80969
_cell_angle_beta   100.80969
_cell_angle_gamma  90.00000
_cell_volume       146.52096
_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
  Hf1 Hf 0.61703 0.61703 0.23407 1.00000
  Hf2 Hf 0.38297 0.38297 0.76593 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.18370 0.18370 0.36740 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.81630 0.81630 0.63260 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.92919 0.92919 0.85839 1.00000
  Ge3 Ge 0.07081 0.07081 0.14161 1.00000
  Ge4 Ge 0.25000 0.75000 0.50000 1.00000
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