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SrAgSe

Alexandria ALEX

Alex-ID: agm002019534 · Space group: C2/m (#12)

Basic Information

Formula
SrAgSe
Alex-ID
agm002019534
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.33
ų
Cell a
7.7114
Å
Cell b
4.1812
Å
Cell c
11.3131
Å
α angle
90.00
°
β angle
120.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgSe
Sr
4.00 · 33.3%
Ag
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3651
eV/atom
Formation energy
-1.0115
eV/atom
Corrected total energy
-44.2635
eV
Raw total energy
-44.2635
eV

Electronic Structure

Indirect band gap
1.1755
eV
Direct band gap
1.3499
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5032_spg8

Decomposition

Ag SrSe

Computed at

2021-11-13 06:52:41.903445

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: agm002019534).

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 agm002019534
data_agm002019534
_cell_length_a     7.71136
_cell_length_b     4.18117
_cell_length_c     11.31311
_cell_angle_alpha  90.00000
_cell_angle_beta   120.79565
_cell_angle_gamma  90.00000
_cell_volume       313.33099
_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 0.18883 0.00000 0.45050 1.00000
  Sr2 Sr 0.81117 0.00000 0.54950 1.00000
  Sr3 Sr 0.18883 0.50000 0.95050 1.00000
  Sr4 Sr 0.81117 0.50000 0.04950 1.00000
  Ag1 Ag 0.56456 0.00000 0.13908 1.00000
  Ag2 Ag 0.43544 0.00000 0.86092 1.00000
  Ag3 Ag 0.56456 0.50000 0.63908 1.00000
  Ag4 Ag 0.43544 0.50000 0.36092 1.00000
  Se1 Se 0.80082 0.00000 0.82132 1.00000
  Se2 Se 0.19918 0.00000 0.17868 1.00000
  Se3 Se 0.80082 0.50000 0.32132 1.00000
  Se4 Se 0.19918 0.50000 0.67868 1.00000
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