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Re(PS)2

Alexandria ALEX

Alex-ID: agm002939733 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Re(PS)2
Alex-ID
agm002939733
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.56
ų
Cell a
3.1746
Å
Cell b
3.1746
Å
Cell c
9.8409
Å
α angle
80.72
°
β angle
80.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(PS)2
Re
1.00 · 20.0%
S
2.00 · 40.0%
P
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7697
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-30.8926
eV
Raw total energy
-29.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

P4S7 ReP4 ReS2

Computed at

2016-12-09 20:39:27

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: agm002939733).

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 agm002939733
data_agm002939733
_cell_length_a     3.17458
_cell_length_b     3.17458
_cell_length_c     9.84086
_cell_angle_alpha  80.71787
_cell_angle_beta   80.71787
_cell_angle_gamma  90.00000
_cell_volume       96.56129
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75000 0.25000 0.50000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  P1 P 0.43393 0.43393 0.13214 1.00000
  P2 P 0.56607 0.56607 0.86786 1.00000
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