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SrCrIrSI

Alexandria ALEX

Alex-ID: agm002129649 · Space group: P1 (#1)

Basic Information

Formula
SrCrIrSI
Alex-ID
agm002129649
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.73
ų
Cell a
4.1390
Å
Cell b
4.3328
Å
Cell c
8.0753
Å
α angle
96.65
°
β angle
96.12
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrIrSI
I
1.00 · 20.0%
Sr
1.00 · 20.0%
S
1.00 · 20.0%
Ir
1.00 · 20.0%
Cr
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6739
eV/atom
Formation energy
-0.5936
eV/atom
Corrected total energy
-28.8193
eV
Raw total energy
-28.1559
eV

Electronic Structure

Indirect band gap
0.0011
eV
Direct band gap
0.2083
eV
DOS at Fermi level
1.9600
Total magnetisation
3.9680
μB

Additional Information

Prototype ID

ABCDE_1697_spg1

Decomposition

CrIr3 CrIr Sr(Cr3S4)2 SrI2 SrS

Computed at

2021-11-16 21:04:49

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: agm002129649).

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 agm002129649
data_agm002129649
_cell_length_a     4.13898
_cell_length_b     4.33284
_cell_length_c     8.07534
_cell_angle_alpha  96.65011
_cell_angle_beta   96.12320
_cell_angle_gamma  106.10745
_cell_volume       136.72862
_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 0.31608 0.46908 0.86583 1.00000
  Sr1 Sr 0.61851 0.99259 0.60806 1.00000
  S1 S 0.93451 0.47926 0.37193 1.00000
  Ir1 Ir 0.06426 0.00539 0.31779 1.00000
  Cr1 Cr 0.44778 0.58354 0.22903 1.00000
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