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YThPtS

Alexandria ALEX

Alex-ID: agm005197558 · Space group: R3m (#160)

Basic Information

Formula
YThPtS
Alex-ID
agm005197558
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
97.20
ų
Cell a
3.9033
Å
Cell b
3.9043
Å
Cell c
7.7017
Å
α angle
90.00
°
β angle
104.66
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThPtS
Y
1.00 · 25.0%
Th
1.00 · 25.0%
Pt
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-1.6071
eV/atom
Corrected total energy
-30.5293
eV
Raw total energy
-29.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

YTh3Pt4 Y4ThS5 ThPt

Computed at

2022-07-10 19:03:28.753663

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: agm005197558).

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 agm005197558
data_agm005197558
_cell_length_a     3.90326
_cell_length_b     3.90433
_cell_length_c     7.70167
_cell_angle_alpha  90.00129
_cell_angle_beta   104.65909
_cell_angle_gamma  120.00923
_cell_volume       97.19868
_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
  Y1 Y 0.31128 0.55354 0.87981 1.00000
  Th1 Th 0.97073 0.38339 0.36916 1.00000
  Pt1 Pt 0.47062 0.13329 0.61957 1.00000
  S1 S 0.12527 0.96057 0.10112 1.00000
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