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HfCo2Ge

Alexandria ALEX

Alex-ID: agm005774203 · Space group: Cmcm (#63)

Basic Information

Formula
HfCo2Ge
Alex-ID
agm005774203
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.90
ų
Cell a
7.0875
Å
Cell b
7.0875
Å
Cell c
4.0405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCo2Ge
Hf
2.00 · 25.0%
Co
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-60.2172
eV
Raw total energy
-60.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
4.6671
Total magnetisation
1.6911
μB

Additional Information

Prototype ID

ABC2_7948_spg63

Decomposition

Hf6Co16Ge7 HfCo2 HfCoGe

Computed at

2023-07-15 11:15:41.342907

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: agm005774203).

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 agm005774203
data_agm005774203
_cell_length_a     7.08747
_cell_length_b     7.08747
_cell_length_c     4.04052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.48670
_cell_volume       117.90037
_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 0.12565 0.87435 0.75000 1.00000
  Hf2 Hf 0.87435 0.12565 0.25000 1.00000
  Co1 Co 0.74955 0.25045 0.75000 1.00000
  Co2 Co 0.25045 0.74955 0.25000 1.00000
  Co3 Co 0.54044 0.45956 0.75000 1.00000
  Co4 Co 0.45956 0.54044 0.25000 1.00000
  Ge1 Ge 0.64451 0.35549 0.25000 1.00000
  Ge2 Ge 0.35549 0.64451 0.75000 1.00000
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