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ThSi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007454458 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ThSi(H4Pd)2
Alex-ID
agm007454458
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.88
ų
Cell a
4.2751
Å
Cell b
5.6559
Å
Cell c
4.7036
Å
α angle
102.72
°
β angle
83.40
°
γ angle
95.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSi(H4Pd)2
Th
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-51.4618
eV
Raw total energy
-51.4618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
1.9120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1269_spg2

Decomposition

Th3(Si3Pd10)2 Th4H15 SiH20 SiPd2

Computed at

2024-02-08 03:10:08

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: agm007454458).

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 agm007454458
data_agm007454458
_cell_length_a     4.27514
_cell_length_b     5.65588
_cell_length_c     4.70359
_cell_angle_alpha  102.72182
_cell_angle_beta   83.40074
_cell_angle_gamma  95.69886
_cell_volume       109.88239
_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 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48542 0.31245 0.36907 1.00000
  H2 H 0.76249 0.54598 0.02230 1.00000
  H3 H 0.51458 0.68755 0.63093 1.00000
  H4 H 0.23751 0.45402 0.97770 1.00000
  H5 H 0.05749 0.90821 0.64073 1.00000
  H6 H 0.94251 0.09179 0.35927 1.00000
  H7 H 0.65845 0.16693 0.63581 1.00000
  H8 H 0.34155 0.83307 0.36419 1.00000
  Pd1 Pd 0.45541 0.75164 0.00872 1.00000
  Pd2 Pd 0.54459 0.24836 0.99128 1.00000
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