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Sr(AsIr)2

Alexandria ALEX

Alex-ID: agm002136107 · Space group: C2/m (#12)

Basic Information

Formula
Sr(AsIr)2
Alex-ID
agm002136107
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.51
ų
Cell a
4.0910
Å
Cell b
4.0910
Å
Cell c
6.7025
Å
α angle
106.70
°
β angle
106.70
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AsIr)2
Sr
1.00 · 20.0%
As
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.6080
eV/atom
Corrected total energy
-31.7504
eV
Raw total energy
-31.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.4004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sr(AsIr)2

Computed at

2018-05-22 10:14:25

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: agm002136107).

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 agm002136107
data_agm002136107
_cell_length_a     4.09103
_cell_length_b     4.09102
_cell_length_c     6.70254
_cell_angle_alpha  106.70137
_cell_angle_beta   106.70179
_cell_angle_gamma  89.90870
_cell_volume       102.51024
_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 0.99999 0.00001 0.00000 1.00000
  As1 As 0.64358 0.64359 0.26944 1.00000
  As2 As 0.35641 0.35643 0.73056 1.00000
  Ir1 Ir 0.25146 0.74855 0.50000 1.00000
  Ir2 Ir 0.74852 0.25147 0.50000 1.00000
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