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Ag4SeBrCl2

Alexandria ALEX

Alex-ID: agm004868752 · Space group: Imma (#74)

Basic Information

Formula
Ag4SeBrCl2
Alex-ID
agm004868752
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
383.91
ų
Cell a
8.5568
Å
Cell b
8.5568
Å
Cell c
7.4367
Å
α angle
115.76
°
β angle
115.76
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4SeBrCl2
Ag
8.00 · 50.0%
Se
2.00 · 12.5%
Br
2.00 · 12.5%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.4147
eV/atom
Corrected total energy
-44.7875
eV
Raw total energy
-44.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
6.9554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

AgSe2 Ag2Se AgBr AgCl

Computed at

2023-01-21 22:40:32.067705

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: agm004868752).

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 agm004868752
data_agm004868752
_cell_length_a     8.55681
_cell_length_b     8.55680
_cell_length_c     7.43671
_cell_angle_alpha  115.76000
_cell_angle_beta   115.76005
_cell_angle_gamma  102.24712
_cell_volume       383.91027
_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 0.24373 0.75808 0.00099 1.00000
  Ag2 Ag 0.74192 0.25628 0.49902 1.00000
  Ag3 Ag 0.25807 0.74372 0.50098 1.00000
  Ag4 Ag 0.75629 0.24193 0.99902 1.00000
  Ag5 Ag 0.79619 0.70382 0.01229 1.00000
  Ag6 Ag 0.79617 0.70382 0.48771 1.00000
  Ag7 Ag 0.20382 0.29619 0.51229 1.00000
  Ag8 Ag 0.20381 0.29618 0.98771 1.00000
  Se1 Se 0.00000 0.50000 0.00001 1.00000
  Se2 Se 1.00000 0.50000 0.49999 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.99999 0.00000 1.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.50000 0.50000 1.00000 1.00000
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