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Th(HPt2)3

Alexandria ALEX

Alex-ID: agm007334121 · Space group: P1 (#1)

Basic Information

Formula
Th(HPt2)3
Alex-ID
agm007334121
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.93
ų
Cell a
4.9496
Å
Cell b
5.3124
Å
Cell c
5.4991
Å
α angle
95.60
°
β angle
90.31
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(HPt2)3
Th
1.00 · 10.0%
H
3.00 · 30.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-57.4906
eV
Raw total energy
-57.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

ThPt5 H3Pt

Computed at

2024-03-15 17:29:51.785431

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: agm007334121).

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 agm007334121
data_agm007334121
_cell_length_a     4.94965
_cell_length_b     5.31240
_cell_length_c     5.49913
_cell_angle_alpha  95.59970
_cell_angle_beta   90.31414
_cell_angle_gamma  109.03693
_cell_volume       135.92957
_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 0.78617 0.29033 0.16285 1.00000
  H1 H 0.57213 0.29212 0.58617 1.00000
  H2 H 0.75869 0.78041 0.18449 1.00000
  H3 H 0.29371 0.93494 0.05801 1.00000
  Pt1 Pt 0.32387 0.48086 0.48610 1.00000
  Pt2 Pt 0.11205 0.90691 0.33849 1.00000
  Pt3 Pt 0.18667 0.10330 0.83493 1.00000
  Pt4 Pt 0.43213 0.64230 0.01062 1.00000
  Pt5 Pt 0.65960 0.99637 0.62133 1.00000
  Pt6 Pt 0.87497 0.57247 0.71700 1.00000
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