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Hf5(GePt)2

Alexandria ALEX

Alex-ID: agm009677653 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Hf5(GePt)2
Alex-ID
agm009677653
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
350.25
ų
Cell a
7.8847
Å
Cell b
7.8847
Å
Cell c
7.0616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(GePt)2
Hf
10.00 · 55.6%
Ge
4.00 · 22.2%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-156.4498
eV
Raw total energy
-156.4498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
13.9412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Hf3Ge2 HfPt

Computed at

2024-03-25 21:53:33.305903

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: agm009677653).

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 agm009677653
data_agm009677653
_cell_length_a     7.88471
_cell_length_b     7.88471
_cell_length_c     7.06157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.07774
_cell_volume       350.24896
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.81603 0.53996 0.66263 1.00000
  Hf4 Hf 0.46004 0.18397 0.33737 1.00000
  Hf5 Hf 0.96004 0.68397 0.16263 1.00000
  Hf6 Hf 0.31603 0.03996 0.83737 1.00000
  Hf7 Hf 0.18397 0.46004 0.33737 1.00000
  Hf8 Hf 0.53996 0.81603 0.66263 1.00000
  Hf9 Hf 0.03996 0.31603 0.83737 1.00000
  Hf10 Hf 0.68397 0.96004 0.16263 1.00000
  Ge1 Ge 0.86952 0.86952 0.86697 1.00000
  Ge2 Ge 0.13048 0.13048 0.13303 1.00000
  Ge3 Ge 0.63048 0.63048 0.36697 1.00000
  Ge4 Ge 0.36952 0.36952 0.63303 1.00000
  Pt1 Pt 0.20779 0.79221 0.50000 1.00000
  Pt2 Pt 0.70779 0.29221 0.00000 1.00000
  Pt3 Pt 0.79221 0.20779 0.50000 1.00000
  Pt4 Pt 0.29221 0.70779 0.00000 1.00000
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