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ThH4Pt

Alexandria ALEX

Alex-ID: agm006615519 · Space group: I4_1/amd (#141)

Basic Information

Formula
ThH4Pt
Alex-ID
agm006615519
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
124.85
ų
Cell a
6.5927
Å
Cell b
6.5927
Å
Cell c
6.5927
Å
α angle
138.43
°
β angle
138.43
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Pt
Th
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3806
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-55.1184
eV
Raw total energy
-55.1184
eV

Electronic Structure

Indirect band gap
0.0277
eV
Direct band gap
0.0277
eV
DOS at Fermi level
2.3917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Th4H15 Th(HPt)3 H2

Computed at

2024-02-27 18:41:12.606851

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: agm006615519).

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 agm006615519
data_agm006615519
_cell_length_a     6.59273
_cell_length_b     6.59273
_cell_length_c     6.59273
_cell_angle_alpha  138.42910
_cell_angle_beta   138.42910
_cell_angle_gamma  60.24644
_cell_volume       124.84825
_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 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  H1 H 0.87500 0.92792 0.55292 1.00000
  H2 H 0.67792 0.12500 0.05292 1.00000
  H3 H 0.37500 0.32208 0.44708 1.00000
  H4 H 0.07208 0.62500 0.94708 1.00000
  H5 H 0.67792 0.62500 0.55292 1.00000
  H6 H 0.37500 0.92792 0.05292 1.00000
  H7 H 0.07208 0.12500 0.44708 1.00000
  H8 H 0.87500 0.32208 0.94708 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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