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YPa2S3

Alexandria ALEX

Alex-ID: agm005690586 · Space group: I4/mmm (#139)

Basic Information

Formula
YPa2S3
Alex-ID
agm005690586
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.78
ų
Cell a
3.8986
Å
Cell b
3.8986
Å
Cell c
8.7229
Å
α angle
102.92
°
β angle
102.91
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPa2S3
Y
1.00 · 16.7%
Pa
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0658
eV/atom
Corrected total energy
-50.2375
eV
Raw total energy
-48.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9912
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

YPa2S3

Computed at

2023-08-25 04:30:57.348978

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: agm005690586).

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 agm005690586
data_agm005690586
_cell_length_a     3.89857
_cell_length_b     3.89857
_cell_length_c     8.72288
_cell_angle_alpha  102.91773
_cell_angle_beta   102.91228
_cell_angle_gamma  89.98531
_cell_volume       125.78259
_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 0.43406 0.43598 0.87396 1.00000
  Pa1 Pa 0.10280 0.10406 0.21094 1.00000
  Pa2 Pa 0.76582 0.76710 0.53700 1.00000
  S1 S 0.93406 0.93595 0.87394 1.00000
  S2 S 0.27006 0.27126 0.54543 1.00000
  S3 S 0.59857 0.59977 0.20247 1.00000
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