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Hf(Ta2Ge)2

Alexandria ALEX

Alex-ID: agm003461280 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf(Ta2Ge)2
Alex-ID
agm003461280
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.83
ų
Cell a
3.5189
Å
Cell b
4.4355
Å
Cell c
8.5469
Å
α angle
105.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ta2Ge)2
Hf
1.00 · 14.3%
Ta
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-67.9293
eV
Raw total energy
-67.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
5.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Ta3Ge HfTaGe

Computed at

2022-02-17 14:03:43.879070

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: agm003461280).

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 agm003461280
data_agm003461280
_cell_length_a     3.51889
_cell_length_b     4.43550
_cell_length_c     8.54693
_cell_angle_alpha  105.03916
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.83181
_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 0.00000 1.00000
  Ta1 Ta 0.50000 0.82774 0.65547 1.00000
  Ta2 Ta 0.00000 0.68655 0.37310 1.00000
  Ta3 Ta 0.50000 0.17226 0.34453 1.00000
  Ta4 Ta 0.00000 0.31345 0.62690 1.00000
  Ge1 Ge 0.50000 0.57150 0.14301 1.00000
  Ge2 Ge 0.50000 0.42850 0.85699 1.00000
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