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HEAS Data Platform · Materials Science Database

SrCrIrSI

Alexandria ALEX

Alex-ID: agm002129646 · Space group: Cm (#8)

Basic Information

Formula
SrCrIrSI
Alex-ID
agm002129646
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
272.12
ų
Cell a
4.5492
Å
Cell b
3.9267
Å
Cell c
15.6202
Å
α angle
90.00
°
β angle
102.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrIrSI
I
2.00 · 20.0%
Sr
2.00 · 20.0%
S
2.00 · 20.0%
Ir
2.00 · 20.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7084
eV/atom
Formation energy
-0.5591
eV/atom
Corrected total energy
-57.2938
eV
Raw total energy
-55.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.4382
Total magnetisation
4.3050
μB

Additional Information

Prototype ID

ABCDE_402_spg44

Decomposition

CrIr3 CrIr Sr(Cr3S4)2 SrI2 SrS

Computed at

2021-11-16 22:55:08

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: agm002129646).

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 agm002129646
data_agm002129646
_cell_length_a     4.54920
_cell_length_b     3.92670
_cell_length_c     15.62022
_cell_angle_alpha  90.00000
_cell_angle_beta   102.77544
_cell_angle_gamma  90.00000
_cell_volume       272.12183
_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
  I1 I 0.27723 0.00000 0.57033 1.00000
  I2 I 0.27723 0.50000 0.07033 1.00000
  Sr1 Sr 0.86571 0.00000 0.18434 1.00000
  Sr2 Sr 0.86571 0.50000 0.68434 1.00000
  S1 S 0.46839 0.00000 0.32556 1.00000
  S2 S 0.46839 0.50000 0.82556 1.00000
  Ir1 Ir 0.77804 0.00000 0.83545 1.00000
  Ir2 Ir 0.77804 0.50000 0.33545 1.00000
  Cr1 Cr 0.06927 0.00000 0.38800 1.00000
  Cr2 Cr 0.06927 0.50000 0.88800 1.00000
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