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Zn2Ag2Se3

Alexandria ALEX

Alex-ID: agm070979540 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Zn2Ag2Se3
Alex-ID
agm070979540
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
927.96
ų
Cell a
9.7539
Å
Cell b
9.7539
Å
Cell c
9.7539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ag2Se3
Zn
8.00 · 28.6%
Ag
8.00 · 28.6%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.3519
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-77.2913
eV
Raw total energy
-77.2913
eV

Electronic Structure

Indirect band gap
0.5268
eV
Direct band gap
0.6458
eV
DOS at Fermi level
0.3217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

Ag2Se ZnSe

Computed at

2024-08-07 08:52:46.748692

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: agm070979540).

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 agm070979540
data_agm070979540
_cell_length_a     9.75387
_cell_length_b     9.75387
_cell_length_c     9.75387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       927.96309
_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
  Zn1 Zn 0.75204 0.75204 0.75204 1.00000
  Zn2 Zn 0.74796 0.24796 0.25204 1.00000
  Zn3 Zn 0.24796 0.25204 0.74796 1.00000
  Zn4 Zn 0.25204 0.74796 0.24796 1.00000
  Zn5 Zn 0.00204 0.50204 0.99796 1.00000
  Zn6 Zn 0.49796 0.49796 0.49796 1.00000
  Zn7 Zn 0.50204 0.99796 0.00204 1.00000
  Zn8 Zn 0.99796 0.00204 0.50204 1.00000
  Ag1 Ag 0.04025 0.04025 0.04025 1.00000
  Ag2 Ag 0.45975 0.95975 0.54025 1.00000
  Ag3 Ag 0.95975 0.54025 0.45975 1.00000
  Ag4 Ag 0.54025 0.45975 0.95975 1.00000
  Ag5 Ag 0.29025 0.79025 0.70975 1.00000
  Ag6 Ag 0.20975 0.20975 0.20975 1.00000
  Ag7 Ag 0.79025 0.70975 0.29025 1.00000
  Ag8 Ag 0.70975 0.29025 0.79025 1.00000
  Se1 Se 0.62500 0.20648 0.04352 1.00000
  Se2 Se 0.87500 0.79352 0.54352 1.00000
  Se3 Se 0.37500 0.70648 0.45648 1.00000
  Se4 Se 0.12500 0.29352 0.95648 1.00000
  Se5 Se 0.04352 0.62500 0.20648 1.00000
  Se6 Se 0.54352 0.87500 0.79352 1.00000
  Se7 Se 0.45648 0.37500 0.70648 1.00000
  Se8 Se 0.95648 0.12500 0.29352 1.00000
  Se9 Se 0.20648 0.04352 0.62500 1.00000
  Se10 Se 0.79352 0.54352 0.87500 1.00000
  Se11 Se 0.70648 0.45648 0.37500 1.00000
  Se12 Se 0.29352 0.95648 0.12500 1.00000
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