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ThAl(H2Pt)2

Alexandria ALEX

Alex-ID: agm007127262 · Space group: P1 (#1)

Basic Information

Formula
ThAl(H2Pt)2
Alex-ID
agm007127262
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.41
ų
Cell a
4.2905
Å
Cell b
4.6688
Å
Cell c
5.1709
Å
α angle
90.27
°
β angle
87.63
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl(H2Pt)2
Th
1.00 · 12.5%
Al
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-39.7120
eV
Raw total energy
-39.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_38_spg8

Decomposition

Th4H15 Th(HPt)3 H2 AlPt

Computed at

2024-03-05 10:38:05.470669

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: agm007127262).

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 agm007127262
data_agm007127262
_cell_length_a     4.29052
_cell_length_b     4.66876
_cell_length_c     5.17094
_cell_angle_alpha  90.26877
_cell_angle_beta   87.63331
_cell_angle_gamma  81.73596
_cell_volume       102.41235
_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 0.46958 0.51362 0.43621 1.00000
  Al1 Al 0.90576 0.00677 0.75964 1.00000
  H1 H 0.34280 0.22311 0.82170 1.00000
  H2 H 0.02179 0.31898 0.26083 1.00000
  H3 H 0.70707 0.74505 0.03663 1.00000
  H4 H 0.27784 0.74392 0.85002 1.00000
  Pt1 Pt 0.04257 0.47383 0.93619 1.00000
  Pt2 Pt 0.84553 0.97473 0.28582 1.00000
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