Navigation

HEAS Data Platform · Materials Science Database

Y(HfGe)2

Alexandria ALEX

Alex-ID: agm002923402 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y(HfGe)2
Alex-ID
agm002923402
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.09
ų
Cell a
5.1080
Å
Cell b
5.1080
Å
Cell c
5.8206
Å
α angle
63.97
°
β angle
63.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(HfGe)2
Y
1.00 · 20.0%
Ge
2.00 · 40.0%
Hf
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5865
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-36.5635
eV
Raw total energy
-36.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5810
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Y2Hf3Ge4 Hf2Ge Y4Ge3

Computed at

2017-06-25 23:47:15

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: agm002923402).

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 agm002923402
data_agm002923402
_cell_length_a     5.10797
_cell_length_b     5.10797
_cell_length_c     5.82060
_cell_angle_alpha  63.97372
_cell_angle_beta   63.97372
_cell_angle_gamma  90.00000
_cell_volume       119.09140
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.33276 0.33276 0.33447 1.00000
  Hf2 Hf 0.66724 0.66724 0.66553 1.00000
Get direct link