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HfTh2

Alexandria ALEX

Alex-ID: agm019320596 · Space group: C2/m (#12)

Basic Information

Formula
HfTh2
Alex-ID
agm019320596
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.12
ų
Cell a
9.3124
Å
Cell b
9.3124
Å
Cell c
11.7035
Å
α angle
68.34
°
β angle
111.66
°
γ angle
158.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTh2
Hf
4.00 · 33.3%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-98.2937
eV
Raw total energy
-98.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
15.6902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9264_spg12

Decomposition

Th Hf

Computed at

2025-04-14 01:43:19

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: agm019320596).

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 agm019320596
data_agm019320596
_cell_length_a     9.31240
_cell_length_b     9.31240
_cell_length_c     11.70347
_cell_angle_alpha  68.34130
_cell_angle_beta   111.65870
_cell_angle_gamma  158.47417
_cell_volume       345.12103
_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 0.25164 0.74836 0.88993 1.00000
  Hf2 Hf 0.74836 0.25164 0.11007 1.00000
  Hf3 Hf 0.89854 0.10146 0.03788 1.00000
  Hf4 Hf 0.10146 0.89854 0.96212 1.00000
  Th1 Th 0.24499 0.75501 0.36317 1.00000
  Th2 Th 0.08052 0.91948 0.45231 1.00000
  Th3 Th 0.40869 0.59131 0.28146 1.00000
  Th4 Th 0.75501 0.24499 0.63683 1.00000
  Th5 Th 0.59131 0.40869 0.71854 1.00000
  Th6 Th 0.91948 0.08052 0.54769 1.00000
  Th7 Th 0.42628 0.57372 0.81475 1.00000
  Th8 Th 0.57372 0.42628 0.18525 1.00000
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