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Th2ZnHPt

Alexandria ALEX

Alex-ID: agm007190175 · Space group: P2_1/m (#11)

Basic Information

Formula
Th2ZnHPt
Alex-ID
agm007190175
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.52
ų
Cell a
4.2474
Å
Cell b
6.0598
Å
Cell c
8.3825
Å
α angle
69.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnHPt
Th
4.00 · 40.0%
Zn
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.7041
eV/atom
Corrected total energy
-57.9422
eV
Raw total energy
-57.9422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_127_spg11

Decomposition

ThZn2H Th7Pt3 ThH2 ThPt

Computed at

2024-05-29 11:20:30.241770

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: agm007190175).

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 agm007190175
data_agm007190175
_cell_length_a     4.24745
_cell_length_b     6.05984
_cell_length_c     8.38252
_cell_angle_alpha  69.07336
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.52472
_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 0.75000 0.78383 0.42651 1.00000
  Th2 Th 0.75000 0.29162 0.91941 1.00000
  Th3 Th 0.25000 0.21617 0.57349 1.00000
  Th4 Th 0.25000 0.70838 0.08059 1.00000
  Zn1 Zn 0.25000 0.15281 0.21381 1.00000
  Zn2 Zn 0.75000 0.84719 0.78619 1.00000
  H1 H 0.25000 0.10622 0.88523 1.00000
  H2 H 0.75000 0.89378 0.11477 1.00000
  Pt1 Pt 0.25000 0.63208 0.69539 1.00000
  Pt2 Pt 0.75000 0.36792 0.30461 1.00000
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