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HfTh2(H4Au)3

Alexandria ALEX

Alex-ID: agm006868034 · Space group: P1 (#1)

Basic Information

Formula
HfTh2(H4Au)3
Alex-ID
agm006868034
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.66
ų
Cell a
6.8885
Å
Cell b
6.5776
Å
Cell c
6.0578
Å
α angle
92.86
°
β angle
109.79
°
γ angle
127.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTh2(H4Au)3
Hf
1.00 · 5.6%
Th
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-79.1369
eV
Raw total energy
-79.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_501_spg12

Decomposition

Hf4H15 Th4H15 Th14Au51 H6Au

Computed at

2025-05-26 12:02:29

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: agm006868034).

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 agm006868034
data_agm006868034
_cell_length_a     6.88852
_cell_length_b     6.57764
_cell_length_c     6.05780
_cell_angle_alpha  92.85937
_cell_angle_beta   109.78632
_cell_angle_gamma  127.74281
_cell_volume       191.65683
_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 0.95447 0.97484 0.97540 1.00000
  Th1 Th 0.21545 0.38529 0.62718 1.00000
  Th2 Th 0.73537 0.56835 0.36530 1.00000
  H1 H 0.16318 0.68331 0.48716 1.00000
  H2 H 0.97588 0.98618 0.32370 1.00000
  H3 H 0.66025 0.61111 0.69966 1.00000
  H4 H 0.41742 0.20165 0.51099 1.00000
  H5 H 0.33803 0.24538 0.98906 1.00000
  H6 H 0.93488 0.69594 0.11242 1.00000
  H7 H 0.88850 0.34550 0.27370 1.00000
  H8 H 0.00227 0.97064 0.67446 1.00000
  H9 H 0.28280 0.34487 0.28853 1.00000
  H10 H 0.62629 0.85096 0.63305 1.00000
  H11 H 0.60432 0.69197 0.00778 1.00000
  H12 H 0.08322 0.33053 0.93267 1.00000
  Au1 Au 0.02567 0.57745 0.91177 1.00000
  Au2 Au 0.57778 0.01246 0.10727 1.00000
  Au3 Au 0.51424 0.02358 0.57990 1.00000
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