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ThZn2H8Au

Alexandria ALEX

Alex-ID: agm007168288 · Space group: P-1 (#2)

Basic Information

Formula
ThZn2H8Au
Alex-ID
agm007168288
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.55
ų
Cell a
4.8844
Å
Cell b
4.5615
Å
Cell c
6.0040
Å
α angle
68.05
°
β angle
93.66
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn2H8Au
Th
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-0.1059
eV/atom
Corrected total energy
-40.4455
eV
Raw total energy
-40.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_405_spg2

Decomposition

Th4H15 ZnH2 ZnAu H2

Computed at

2024-10-15 11:26:51.132117

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: agm007168288).

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 agm007168288
data_agm007168288
_cell_length_a     4.88445
_cell_length_b     4.56147
_cell_length_c     6.00403
_cell_angle_alpha  68.05021
_cell_angle_beta   93.65922
_cell_angle_gamma  87.83046
_cell_volume       123.54582
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.35393 0.83499 0.40070 1.00000
  Zn2 Zn 0.64607 0.16501 0.59930 1.00000
  H1 H 0.67384 0.76440 0.63609 1.00000
  H2 H 0.20926 0.63227 0.64213 1.00000
  H3 H 0.32616 0.23560 0.36391 1.00000
  H4 H 0.98256 0.39442 0.90053 1.00000
  H5 H 0.01744 0.60558 0.09947 1.00000
  H6 H 0.59886 0.90662 0.18361 1.00000
  H7 H 0.40114 0.09338 0.81639 1.00000
  H8 H 0.79074 0.36773 0.35787 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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