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ThH7(PtAu)2

Alexandria ALEX

Alex-ID: agm006709463 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
ThH7(PtAu)2
Alex-ID
agm006709463
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.11
ų
Cell a
10.3237
Å
Cell b
10.3237
Å
Cell c
10.3237
Å
α angle
159.58
°
β angle
159.54
°
γ angle
29.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH7(PtAu)2
Th
1.00 · 8.3%
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-51.0465
eV
Raw total energy
-51.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

Th4H15 Th14Au51 H6Au Th(HPt)3

Computed at

2024-02-24 20:00:49

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: agm006709463).

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 agm006709463
data_agm006709463
_cell_length_a     10.32369
_cell_length_b     10.32369
_cell_length_c     10.32369
_cell_angle_alpha  159.57754
_cell_angle_beta   159.54332
_cell_angle_gamma  29.06348
_cell_volume       134.11303
_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 0.00000 0.50000 1.00000
  H1 H 0.09076 0.09076 0.00000 1.00000
  H2 H 0.81264 0.31264 0.50000 1.00000
  H3 H 0.40441 0.40441 0.00000 1.00000
  H4 H 0.90924 0.90924 0.00000 1.00000
  H5 H 0.18736 0.68736 0.50000 1.00000
  H6 H 0.59559 0.59559 0.00000 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.09703 0.59703 0.50000 1.00000
  Pt2 Pt 0.90297 0.40297 0.50000 1.00000
  Au1 Au 0.21768 0.21768 0.00000 1.00000
  Au2 Au 0.78232 0.78232 0.00000 1.00000
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