Navigation

HEAS Data Platform · Materials Science Database

SrU(PS4)2

Alexandria ALEX

Alex-ID: agm005247129 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
SrU(PS4)2
Alex-ID
agm005247129
Elements
4
Sites
48
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
1,219.73
ų
Cell a
11.2751
Å
Cell b
11.2751
Å
Cell c
9.5946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrU(PS4)2
Sr
4.00 · 8.3%
U
4.00 · 8.3%
P
8.00 · 16.7%
S
32.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.3315
eV/atom
Corrected total energy
-291.1811
eV
Raw total energy
-269.9504
eV

Electronic Structure

Indirect band gap
0.0044
eV
Direct band gap
0.0059
eV
DOS at Fermi level
36.1927
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_152_spg135

Decomposition

UP2S7 SrPS3 US3

Computed at

2024-10-09 04:13:32

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: agm005247129).

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 agm005247129
data_agm005247129
_cell_length_a     11.27506
_cell_length_b     11.27506
_cell_length_c     9.59456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1219.72676
_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
  Sr1 Sr 0.50000 0.00000 0.75000 1.00000
  Sr2 Sr 0.00000 0.50000 0.25000 1.00000
  Sr3 Sr 0.00000 0.50000 0.75000 1.00000
  Sr4 Sr 0.50000 0.00000 0.25000 1.00000
  U1 U 0.50000 0.50000 0.75000 1.00000
  U2 U 0.50000 0.50000 0.25000 1.00000
  U3 U 0.00000 0.00000 0.75000 1.00000
  U4 U 0.00000 0.00000 0.25000 1.00000
  P1 P 0.46514 0.26317 0.50000 1.00000
  P2 P 0.73683 0.46514 0.00000 1.00000
  P3 P 0.96514 0.23683 0.50000 1.00000
  P4 P 0.76317 0.96514 0.00000 1.00000
  P5 P 0.53486 0.73683 0.50000 1.00000
  P6 P 0.26317 0.53486 0.00000 1.00000
  P7 P 0.03486 0.76317 0.50000 1.00000
  P8 P 0.23683 0.03486 0.00000 1.00000
  S1 S 0.27187 0.43277 0.82242 1.00000
  S2 S 0.56723 0.27187 0.32242 1.00000
  S3 S 0.77187 0.06723 0.82242 1.00000
  S4 S 0.93277 0.77187 0.32242 1.00000
  S5 S 0.27187 0.43277 0.17758 1.00000
  S6 S 0.56723 0.27187 0.67758 1.00000
  S7 S 0.77187 0.06723 0.17758 1.00000
  S8 S 0.93277 0.77187 0.67758 1.00000
  S9 S 0.72813 0.56723 0.17758 1.00000
  S10 S 0.43277 0.72813 0.67758 1.00000
  S11 S 0.22813 0.93277 0.17758 1.00000
  S12 S 0.06723 0.22813 0.67758 1.00000
  S13 S 0.72813 0.56723 0.82242 1.00000
  S14 S 0.43277 0.72813 0.32242 1.00000
  S15 S 0.22813 0.93277 0.82242 1.00000
  S16 S 0.06723 0.22813 0.32242 1.00000
  S17 S 0.36897 0.42033 0.50000 1.00000
  S18 S 0.57967 0.36897 0.00000 1.00000
  S19 S 0.86897 0.07967 0.50000 1.00000
  S20 S 0.92033 0.86897 0.00000 1.00000
  S21 S 0.63103 0.57967 0.50000 1.00000
  S22 S 0.42033 0.63103 0.00000 1.00000
  S23 S 0.13103 0.92033 0.50000 1.00000
  S24 S 0.07967 0.13103 0.00000 1.00000
  S25 S 0.36765 0.11330 0.50000 1.00000
  S26 S 0.88670 0.36765 0.00000 1.00000
  S27 S 0.86765 0.38670 0.50000 1.00000
  S28 S 0.61330 0.86765 0.00000 1.00000
  S29 S 0.63235 0.88670 0.50000 1.00000
  S30 S 0.11330 0.63235 0.00000 1.00000
  S31 S 0.13235 0.61330 0.50000 1.00000
  S32 S 0.38670 0.13235 0.00000 1.00000
Get direct link