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SrAg2GeSe4

Alexandria ALEX

Alex-ID: agm004773363 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
SrAg2GeSe4
Alex-ID
agm004773363
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
463.95
ų
Cell a
6.8559
Å
Cell b
7.1391
Å
Cell c
9.4788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAg2GeSe4
Sr
2.00 · 12.5%
Ag
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.6388
eV/atom
Corrected total energy
-62.1641
eV
Raw total energy
-62.1641
eV

Electronic Structure

Indirect band gap
0.7266
eV
Direct band gap
0.7737
eV
DOS at Fermi level
-0.1057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_244_spg4

Decomposition

SrAg2GeSe4

Computed at

2022-07-14 08:49:26.725698

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: agm004773363).

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 agm004773363
data_agm004773363
_cell_length_a     6.85595
_cell_length_b     7.13915
_cell_length_c     9.47879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.94542
_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 0.95593 0.18254 0.50000 1.00000
  Sr2 Sr 0.45593 0.81746 0.00000 1.00000
  Ag1 Ag 0.50384 0.29405 0.25524 1.00000
  Ag2 Ag 0.50384 0.29405 0.74476 1.00000
  Ag3 Ag 0.00384 0.70595 0.75524 1.00000
  Ag4 Ag 0.00384 0.70595 0.24476 1.00000
  Ge1 Ge 0.50302 0.80503 0.50000 1.00000
  Ge2 Ge 0.00302 0.19497 0.00000 1.00000
  Se1 Se 0.35157 0.23472 0.00000 1.00000
  Se2 Se 0.85157 0.76528 0.50000 1.00000
  Se3 Se 0.41883 0.13342 0.50000 1.00000
  Se4 Se 0.91883 0.86658 0.00000 1.00000
  Se5 Se 0.38146 0.65399 0.70606 1.00000
  Se6 Se 0.88146 0.34601 0.20606 1.00000
  Se7 Se 0.88146 0.34601 0.79394 1.00000
  Se8 Se 0.38146 0.65399 0.29394 1.00000
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