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Cu2Ag3Se4

Alexandria ALEX

Alex-ID: agm005674556 · Space group: P-1 (#2)

Basic Information

Formula
Cu2Ag3Se4
Alex-ID
agm005674556
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.94
ų
Cell a
4.2675
Å
Cell b
8.4541
Å
Cell c
8.0851
Å
α angle
122.90
°
β angle
116.57
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ag3Se4
Cu
2.00 · 22.2%
Ag
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0205
eV/atom
Corrected total energy
-31.0204
eV
Raw total energy
-31.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_862_spg2

Decomposition

AgSe2 Ag2Se CuSe

Computed at

2023-06-27 01:28:09.700832

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: agm005674556).

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 agm005674556
data_agm005674556
_cell_length_a     4.26746
_cell_length_b     8.45409
_cell_length_c     8.08507
_cell_angle_alpha  122.89678
_cell_angle_beta   116.56838
_cell_angle_gamma  89.00607
_cell_volume       208.93804
_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
  Cu1 Cu 0.48341 0.05794 0.68210 1.00000
  Cu2 Cu 0.51659 0.94206 0.31790 1.00000
  Ag1 Ag 0.60512 0.44567 0.80356 1.00000
  Ag2 Ag 0.39488 0.55433 0.19644 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.83185 0.32866 0.09487 1.00000
  Se2 Se 0.92218 0.87835 0.59807 1.00000
  Se3 Se 0.16815 0.67134 0.90513 1.00000
  Se4 Se 0.07782 0.12165 0.40193 1.00000
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