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InAgSnAs2Se5

Alexandria ALEX

Alex-ID: agm010877882 · Space group: P-1 (#2)

Basic Information

Formula
InAgSnAs2Se5
Alex-ID
agm010877882
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
549.49
ų
Cell a
8.4170
Å
Cell b
9.0606
Å
Cell c
9.7501
Å
α angle
81.57
°
β angle
114.12
°
γ angle
125.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgSnAs2Se5
In
2.00 · 10.0%
Ag
2.00 · 10.0%
Sn
2.00 · 10.0%
As
4.00 · 20.0%
Se
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.1886
eV/atom
Corrected total energy
-76.5239
eV
Raw total energy
-76.5239
eV

Electronic Structure

Indirect band gap
1.0095
eV
Direct band gap
1.0856
eV
DOS at Fermi level
-0.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_12_spg2

Decomposition

InAgSe2 SnSe As As2Se3

Computed at

2024-06-28 18:16:36.108485

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: agm010877882).

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 agm010877882
data_agm010877882
_cell_length_a     8.41702
_cell_length_b     9.06060
_cell_length_c     9.75008
_cell_angle_alpha  81.57349
_cell_angle_beta   114.12271
_cell_angle_gamma  125.34691
_cell_volume       549.49010
_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
  In1 In 0.58443 0.74932 0.13791 1.00000
  In2 In 0.41557 0.25068 0.86209 1.00000
  Ag1 Ag 0.10850 0.89288 0.06954 1.00000
  Ag2 Ag 0.89150 0.10712 0.93046 1.00000
  Sn1 Sn 0.27393 0.75187 0.57172 1.00000
  Sn2 Sn 0.72607 0.24813 0.42828 1.00000
  As1 As 0.86315 0.89421 0.65329 1.00000
  As2 As 0.91541 0.53332 0.80050 1.00000
  As3 As 0.08459 0.46668 0.19950 1.00000
  As4 As 0.13685 0.10579 0.34671 1.00000
  Se1 Se 0.26330 0.81860 0.91897 1.00000
  Se2 Se 0.57931 0.87767 0.42448 1.00000
  Se3 Se 0.69056 0.76043 0.82625 1.00000
  Se4 Se 0.82252 0.63349 0.54700 1.00000
  Se5 Se 0.02341 0.35954 0.74373 1.00000
  Se6 Se 0.97659 0.64046 0.25627 1.00000
  Se7 Se 0.17748 0.36651 0.45300 1.00000
  Se8 Se 0.30944 0.23957 0.17375 1.00000
  Se9 Se 0.42069 0.12233 0.57552 1.00000
  Se10 Se 0.73670 0.18140 0.08103 1.00000
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