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Th4PdPtSe2

Alexandria ALEX

Alex-ID: agm004854487 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4PdPtSe2
Alex-ID
agm004854487
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.16
ų
Cell a
4.1886
Å
Cell b
7.6171
Å
Cell c
7.1712
Å
α angle
71.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4PdPtSe2
Th
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-1.2071
eV/atom
Corrected total energy
-57.6085
eV
Raw total energy
-57.6085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th4PdPt3 Th4PtSe3 ThPd

Computed at

2022-07-20 10:48:30.784306

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: agm004854487).

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 agm004854487
data_agm004854487
_cell_length_a     4.18856
_cell_length_b     7.61710
_cell_length_c     7.17124
_cell_angle_alpha  71.64685
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       217.15806
_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 0.73285 0.75642 1.00000
  Th2 Th 1.00000 0.26715 0.24358 1.00000
  Th3 Th 0.50000 0.73663 0.25134 1.00000
  Th4 Th 0.50000 0.26338 0.74866 1.00000
  Pd1 Pd 0.00000 0.49999 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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