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Sr3(InAs2)2

Alexandria ALEX

Alex-ID: agm005642480 · Space group: Pnnm (#58)

Basic Information

Formula
Sr3(InAs2)2
Alex-ID
agm005642480
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
531.82
ų
Cell a
4.4882
Å
Cell b
7.0631
Å
Cell c
16.7762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(InAs2)2
Sr
6.00 · 33.3%
In
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8500
eV/atom
Corrected total energy
-73.7124
eV
Raw total energy
-73.7124
eV

Electronic Structure

Indirect band gap
0.1378
eV
Direct band gap
0.1378
eV
DOS at Fermi level
0.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

Sr3(InAs2)2

Computed at

2023-06-26 17:43:29.388295

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: agm005642480).

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 agm005642480
data_agm005642480
_cell_length_a     4.48824
_cell_length_b     7.06314
_cell_length_c     16.77625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.82452
_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 0.29888 0.80158 1.00000
  Sr2 Sr 0.50000 0.79888 0.69842 1.00000
  Sr3 Sr 0.00000 0.70112 0.19842 1.00000
  Sr4 Sr 0.50000 0.20112 0.30158 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.86483 0.41465 1.00000
  In2 In 0.50000 0.36482 0.08535 1.00000
  In3 In 0.00000 0.13518 0.58535 1.00000
  In4 In 0.50000 0.63518 0.91465 1.00000
  As1 As 0.50000 0.25527 0.92991 1.00000
  As2 As 0.50000 0.74473 0.07009 1.00000
  As3 As 0.00000 0.23824 0.16730 1.00000
  As4 As 0.00000 0.24473 0.42991 1.00000
  As5 As 0.50000 0.73824 0.33270 1.00000
  As6 As 0.00000 0.76176 0.83270 1.00000
  As7 As 0.00000 0.75527 0.57009 1.00000
  As8 As 0.50000 0.26176 0.66730 1.00000
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