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TbHfGe

Alexandria ALEX

Alex-ID: agm002339773 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TbHfGe
Alex-ID
agm002339773
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
204.33
ų
Cell a
4.1355
Å
Cell b
7.5533
Å
Cell c
7.5533
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHfGe
Tb
3.00 · 33.3%
Ge
3.00 · 33.3%
Hf
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-62.8982
eV
Raw total energy
-62.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6284
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Hf2Ge Tb5Ge3 Hf

Computed at

2019-02-08 14:17:45

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: agm002339773).

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 agm002339773
data_agm002339773
_cell_length_a     4.13554
_cell_length_b     7.55325
_cell_length_c     7.55325
_cell_angle_alpha  120.00058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.32840
_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
  Tb1 Tb 0.50000 1.00000 0.59158 1.00000
  Tb2 Tb 0.50000 0.40844 0.40844 1.00000
  Tb3 Tb 0.50000 0.59158 1.00000 1.00000
  Ge1 Ge 0.00000 0.33334 0.66668 1.00000
  Ge2 Ge 0.50000 0.00001 0.00001 1.00000
  Ge3 Ge 0.00000 0.66668 0.33334 1.00000
  Hf1 Hf 0.00000 0.75618 0.75618 1.00000
  Hf2 Hf 0.00000 0.24383 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.24383 1.00000
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