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ThPaPt2

Alexandria ALEX

Alex-ID: agm005774805 · Space group: P2_1/m (#11)

Basic Information

Formula
ThPaPt2
Alex-ID
agm005774805
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.74
ų
Cell a
4.5107
Å
Cell b
6.5435
Å
Cell c
7.2590
Å
α angle
122.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPaPt2
Th
2.00 · 25.0%
Pa
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.9551
eV/atom
Corrected total energy
-65.8348
eV
Raw total energy
-65.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2883_spg63

Decomposition

PaPt ThPt

Computed at

2023-07-13 09:10:53.549350

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: agm005774805).

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 agm005774805
data_agm005774805
_cell_length_a     4.51067
_cell_length_b     6.54347
_cell_length_c     7.25896
_cell_angle_alpha  122.97509
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.73680
_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 0.22733 0.11983 1.00000
  Th2 Th 0.75000 0.77267 0.88017 1.00000
  Pa1 Pa 0.75000 0.81959 0.40317 1.00000
  Pa2 Pa 0.25000 0.18041 0.59683 1.00000
  Pt1 Pt 0.25000 0.68230 0.10695 1.00000
  Pt2 Pt 0.75000 0.31770 0.89305 1.00000
  Pt3 Pt 0.75000 0.31860 0.43174 1.00000
  Pt4 Pt 0.25000 0.68140 0.56826 1.00000
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