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CrAgSn(SeS)2

Alexandria ALEX

Alex-ID: agm005264026 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CrAgSn(SeS)2
Alex-ID
agm005264026
Elements
5
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
317.49
ų
Cell a
7.6578
Å
Cell b
7.6578
Å
Cell c
7.6578
Å
α angle
121.14
°
β angle
118.80
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAgSn(SeS)2
Cr
2.00 · 14.3%
Ag
2.00 · 14.3%
Sn
2.00 · 14.3%
Se
4.00 · 28.6%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.6105
eV/atom
Corrected total energy
-71.9739
eV
Raw total energy
-69.3200
eV

Electronic Structure

Indirect band gap
0.0035
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.4251
Total magnetisation
5.9152
μB

Additional Information

Prototype ID

ABCD2E2_17_spg44

Decomposition

Ag2SnSe3 CrS2 SnSe

Computed at

2023-05-06 20:37:27.352857

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: agm005264026).

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 agm005264026
data_agm005264026
_cell_length_a     7.65777
_cell_length_b     7.65777
_cell_length_c     7.65777
_cell_angle_alpha  121.14362
_cell_angle_beta   118.80453
_cell_angle_gamma  90.05684
_cell_volume       317.49399
_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
  Cr1 Cr 0.37075 0.63041 0.25966 1.00000
  Cr2 Cr 0.37075 0.11109 0.74034 1.00000
  Ag1 Ag 0.76697 0.26697 0.50000 1.00000
  Ag2 Ag 0.98649 0.98649 0.00000 1.00000
  Sn1 Sn 0.88582 0.62900 0.25683 1.00000
  Sn2 Sn 0.37217 0.62900 0.74317 1.00000
  Se1 Se 0.60605 0.36005 0.75400 1.00000
  Se2 Se 0.60605 0.85205 0.24600 1.00000
  Se3 Se 0.16584 0.37893 0.78691 1.00000
  Se4 Se 0.59202 0.37893 0.21309 1.00000
  S1 S 0.14527 0.88458 0.73930 1.00000
  S2 S 0.14527 0.40597 0.26070 1.00000
  S3 S 0.58017 0.86827 0.71190 1.00000
  S4 S 0.15637 0.86827 0.28810 1.00000
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