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ThCu2(H3Au)2

Alexandria ALEX

Alex-ID: agm007536089 · Space group: C2/m (#12)

Basic Information

Formula
ThCu2(H3Au)2
Alex-ID
agm007536089
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.28
ų
Cell a
6.6708
Å
Cell b
6.6708
Å
Cell c
5.4178
Å
α angle
58.61
°
β angle
58.61
°
γ angle
38.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCu2(H3Au)2
Th
1.00 · 9.1%
Cu
2.00 · 18.2%
H
6.00 · 54.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-42.5764
eV
Raw total energy
-42.5764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
1.7587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_293_spg2

Decomposition

CuH4 Th4H15 Th14Au51 Cu

Computed at

2024-10-21 22:33:21.608451

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: agm007536089).

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 agm007536089
data_agm007536089
_cell_length_a     6.67080
_cell_length_b     6.67080
_cell_length_c     5.41775
_cell_angle_alpha  58.61279
_cell_angle_beta   58.61279
_cell_angle_gamma  38.54031
_cell_volume       125.28112
_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
  Cu1 Cu 0.74448 0.74448 0.10578 1.00000
  Cu2 Cu 0.25552 0.25552 0.89422 1.00000
  H1 H 0.39424 0.88125 0.13213 1.00000
  H2 H 0.11875 0.60576 0.86787 1.00000
  H3 H 0.01715 0.01715 0.77550 1.00000
  H4 H 0.88125 0.39424 0.13213 1.00000
  H5 H 0.98285 0.98285 0.22450 1.00000
  H6 H 0.60576 0.11875 0.86787 1.00000
  Au1 Au 0.18168 0.18168 0.50600 1.00000
  Au2 Au 0.81832 0.81832 0.49400 1.00000
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