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AgSnGeSe4

Alexandria ALEX

Alex-ID: agm005048632 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AgSnGeSe4
Alex-ID
agm005048632
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
384.23
ų
Cell a
6.4366
Å
Cell b
7.6377
Å
Cell c
7.8183
Å
α angle
90.00
°
β angle
88.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSnGeSe4
Ag
2.00 · 14.3%
Sn
2.00 · 14.3%
Ge
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.1540
eV/atom
Corrected total energy
-53.0239
eV
Raw total energy
-53.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7962
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_663_spg11

Decomposition

Ag2SnSe3 GeSe2 SnSe

Computed at

2022-07-31 21:35:31.953874

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: agm005048632).

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 agm005048632
data_agm005048632
_cell_length_a     6.43663
_cell_length_b     7.63773
_cell_length_c     7.81834
_cell_angle_alpha  90.00000
_cell_angle_beta   88.49618
_cell_angle_gamma  90.00000
_cell_volume       384.22684
_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
  Ag1 Ag 0.83119 0.75000 0.49226 1.00000
  Ag2 Ag 0.16881 0.25000 0.50774 1.00000
  Sn1 Sn 0.88282 0.75000 0.00581 1.00000
  Sn2 Sn 0.11718 0.25000 0.99419 1.00000
  Ge1 Ge 0.30417 0.75000 0.27944 1.00000
  Ge2 Ge 0.69583 0.25000 0.72056 1.00000
  Se1 Se 0.96595 0.48491 0.73498 1.00000
  Se2 Se 0.03405 0.98491 0.26502 1.00000
  Se3 Se 0.03405 0.51509 0.26502 1.00000
  Se4 Se 0.96595 0.01509 0.73498 1.00000
  Se5 Se 0.46902 0.75000 0.00423 1.00000
  Se6 Se 0.53098 0.25000 0.99577 1.00000
  Se7 Se 0.43586 0.75000 0.55071 1.00000
  Se8 Se 0.56414 0.25000 0.44929 1.00000
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