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Hf6Th2H

Alexandria ALEX

Alex-ID: agm097482178 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf6Th2H
Alex-ID
agm097482178
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
197.19
ų
Cell a
4.6184
Å
Cell b
4.6184
Å
Cell c
9.2447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Th2H
Hf
6.00 · 66.7%
Th
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-77.2915
eV
Raw total energy
-77.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Hf Th HfH

Computed at

2025-04-06 23:57:34

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: agm097482178).

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 agm097482178
data_agm097482178
_cell_length_a     4.61843
_cell_length_b     4.61843
_cell_length_c     9.24468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.18773
_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 0.74399 1.00000
  Hf2 Hf 0.00000 0.00000 0.25601 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Hf5 Hf 0.50000 0.00000 0.50000 1.00000
  Hf6 Hf 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.75317 1.00000
  Th2 Th 0.50000 0.50000 0.24683 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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