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Hf3Th2Ge3

Alexandria ALEX

Alex-ID: agm009565982 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Hf3Th2Ge3
Alex-ID
agm009565982
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
358.80
ų
Cell a
8.5025
Å
Cell b
8.5025
Å
Cell c
5.8026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Th2Ge3
Hf
6.00 · 37.5%
Th
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.5660
eV/atom
Corrected total energy
-126.1700
eV
Raw total energy
-126.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
9.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1761_spg38

Decomposition

Th3Ge2 Hf2Ge Hf3(ThGe2)2

Computed at

2024-04-21 21:48:27.100685

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: agm009565982).

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 agm009565982
data_agm009565982
_cell_length_a     8.50251
_cell_length_b     8.50251
_cell_length_c     5.80257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.20220
_cell_volume       358.80272
_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 0.99815 0.26615 0.50000 1.00000
  Hf2 Hf 0.26615 0.99815 0.50000 1.00000
  Hf3 Hf 0.66562 0.33465 0.25061 1.00000
  Hf4 Hf 0.33465 0.66562 0.25061 1.00000
  Hf5 Hf 0.33465 0.66562 0.74939 1.00000
  Hf6 Hf 0.66562 0.33465 0.74939 1.00000
  Th1 Th 0.23599 0.23599 0.00000 1.00000
  Th2 Th 0.00196 0.75188 0.00000 1.00000
  Th3 Th 0.75188 0.00196 0.00000 1.00000
  Th4 Th 0.75439 0.75439 0.50000 1.00000
  Ge1 Ge 0.59357 0.59357 0.00000 1.00000
  Ge2 Ge 0.00141 0.40192 0.00000 1.00000
  Ge3 Ge 0.40192 0.00141 0.00000 1.00000
  Ge4 Ge 0.37836 0.37836 0.50000 1.00000
  Ge5 Ge 0.01091 0.60479 0.50000 1.00000
  Ge6 Ge 0.60479 0.01091 0.50000 1.00000
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