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Zr3CuAg3Se8

Alexandria ALEX

Alex-ID: agm004687635 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr3CuAg3Se8
Alex-ID
agm004687635
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.88
ų
Cell a
7.7172
Å
Cell b
7.7062
Å
Cell c
8.1447
Å
α angle
118.28
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CuAg3Se8
Zr
3.00 · 20.0%
Cu
1.00 · 6.7%
Ag
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-0.6651
eV/atom
Corrected total energy
-76.2598
eV
Raw total energy
-76.2597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
7.2285
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

ZrCu2Se3 Ag2Se ZrSe2

Computed at

2022-07-02 17:29:38.409529

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: agm004687635).

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 agm004687635
data_agm004687635
_cell_length_a     7.71718
_cell_length_b     7.70621
_cell_length_c     8.14470
_cell_angle_alpha  118.28304
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04712
_cell_volume       350.88196
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.25601 0.51202 0.26886 1.00000
  Se2 Se 0.74399 0.48798 0.73114 1.00000
  Se3 Se 0.76270 0.52541 0.27611 1.00000
  Se4 Se 0.23730 0.47459 0.72389 1.00000
  Se5 Se 0.76066 0.01335 0.27480 1.00000
  Se6 Se 0.23934 0.98665 0.72520 1.00000
  Se7 Se 0.25269 0.01335 0.27480 1.00000
  Se8 Se 0.74731 0.98665 0.72520 1.00000
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