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Y3PS2

Alexandria ALEX

Alex-ID: agm017405616 · Space group: C2/m (#12)

Basic Information

Formula
Y3PS2
Alex-ID
agm017405616
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.70
ų
Cell a
6.8431
Å
Cell b
6.8431
Å
Cell c
6.8687
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3PS2
Y
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.1514
eV/atom
Corrected total energy
-91.9242
eV
Raw total energy
-89.2704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.1665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Y3PS2

Computed at

2025-01-06 21:38:37

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: agm017405616).

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 agm017405616
data_agm017405616
_cell_length_a     6.84309
_cell_length_b     6.84309
_cell_length_c     6.86872
_cell_angle_alpha  80.43897
_cell_angle_beta   99.56103
_cell_angle_gamma  59.98981
_cell_volume       262.70399
_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 0.58022 0.08077 0.25794 1.00000
  Y2 Y 0.74177 0.25823 0.74254 1.00000
  Y3 Y 0.41978 0.91923 0.74206 1.00000
  Y4 Y 0.08077 0.58022 0.74206 1.00000
  Y5 Y 0.91923 0.41978 0.25794 1.00000
  Y6 Y 0.25823 0.74177 0.25746 1.00000
  P1 P 0.33322 0.33322 0.50000 1.00000
  P2 P 0.66678 0.66678 0.50000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.83444 0.83444 0.00000 1.00000
  S4 S 0.16556 0.16556 0.00000 1.00000
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