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Sr2CrSO3

Alexandria ALEX

Alex-ID: agm005252469 · Space group: P4/nmm (#129)

Basic Information

Formula
Sr2CrSO3
Alex-ID
agm005252469
Elements
4
Sites
14
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
219.45
ų
Cell a
3.9933
Å
Cell b
3.9933
Å
Cell c
13.7622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CrSO3
Sr
4.00 · 28.6%
Cr
2.00 · 14.3%
S
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
-2.4769
eV/atom
Corrected total energy
-98.6862
eV
Raw total energy
-89.1195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.5805
Total magnetisation
4.1780
μB

Additional Information

Prototype ID

ABC2D3_8_spg129

Decomposition

SrO SrSO4 SrCr2O4 SrS

Computed at

2023-05-06 18:38:55.660522

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: agm005252469).

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 agm005252469
data_agm005252469
_cell_length_a     3.99325
_cell_length_b     3.99325
_cell_length_c     13.76222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.45347
_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 0.00000 0.50000 0.14047 1.00000
  Sr2 Sr 0.50000 0.00000 0.85953 1.00000
  Sr3 Sr 0.00000 0.50000 0.40170 1.00000
  Sr4 Sr 0.50000 0.00000 0.59830 1.00000
  Cr1 Cr 0.50000 0.00000 0.27861 1.00000
  Cr2 Cr 0.00000 0.50000 0.72139 1.00000
  S1 S 0.50000 0.00000 0.08710 1.00000
  S2 S 0.00000 0.50000 0.91290 1.00000
  O1 O 0.00000 0.00000 0.27182 1.00000
  O2 O 0.50000 0.50000 0.27182 1.00000
  O3 O 0.50000 0.50000 0.72818 1.00000
  O4 O 0.00000 0.00000 0.72818 1.00000
  O5 O 0.50000 0.00000 0.41924 1.00000
  O6 O 0.00000 0.50000 0.58076 1.00000
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