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Sr3InSe4

Alexandria ALEX

Alex-ID: agm003556808 · Space group: Pmmn (#59)

Basic Information

Formula
Sr3InSe4
Alex-ID
agm003556808
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
588.97
ų
Cell a
6.1416
Å
Cell b
9.1067
Å
Cell c
10.5304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3InSe4
Sr
6.00 · 37.5%
In
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-1.5107
eV/atom
Corrected total energy
-67.7719
eV
Raw total energy
-67.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
6.2896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

InSe SrSe

Computed at

2022-03-23 02:09:25.235351

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: agm003556808).

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 agm003556808
data_agm003556808
_cell_length_a     6.14162
_cell_length_b     9.10672
_cell_length_c     10.53044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.96729
_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 0.56436 0.84259 0.00000 1.00000
  Sr2 Sr 0.06440 0.66799 0.24843 1.00000
  Sr3 Sr 0.56440 0.33201 0.25157 1.00000
  Sr4 Sr 0.06436 0.15741 0.50000 1.00000
  Sr5 Sr 0.56440 0.33201 0.74843 1.00000
  Sr6 Sr 0.06440 0.66799 0.75157 1.00000
  In1 In 0.06262 0.17177 0.00000 1.00000
  In2 In 0.56262 0.82823 0.50000 1.00000
  Se1 Se 0.06447 0.84695 0.00000 1.00000
  Se2 Se 0.56610 0.17368 0.00000 1.00000
  Se3 Se 0.06446 0.32908 0.24684 1.00000
  Se4 Se 0.56446 0.67092 0.25316 1.00000
  Se5 Se 0.06610 0.82632 0.50000 1.00000
  Se6 Se 0.56447 0.15305 0.50000 1.00000
  Se7 Se 0.56446 0.67092 0.74684 1.00000
  Se8 Se 0.06446 0.32908 0.75316 1.00000
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