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ThSbPdS

Alexandria ALEX

Alex-ID: agm005204023 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThSbPdS
Alex-ID
agm005204023
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
181.43
ų
Cell a
4.6282
Å
Cell b
4.6282
Å
Cell c
8.4702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSbPdS
Th
2.00 · 25.0%
Sb
2.00 · 25.0%
Pd
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-1.3700
eV/atom
Corrected total energy
-52.6903
eV
Raw total energy
-51.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

ThPd3 Sb8Pd11 Th3Sb4Pd3 ThS2

Computed at

2022-07-10 18:46:41.155403

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: agm005204023).

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 agm005204023
data_agm005204023
_cell_length_a     4.62817
_cell_length_b     4.62817
_cell_length_c     8.47016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.43070
_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 0.50000 0.00000 0.69631 1.00000
  Th2 Th 0.00000 0.50000 0.30369 1.00000
  Sb1 Sb 0.00000 0.50000 0.83696 1.00000
  Sb2 Sb 0.50000 0.00000 0.16304 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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