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AgAs3Se5

Alexandria ALEX

Alex-ID: agm072290797 · Space group: P1 (#1)

Basic Information

Formula
AgAs3Se5
Alex-ID
agm072290797
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.57
ų
Cell a
5.9279
Å
Cell b
6.7715
Å
Cell c
7.4019
Å
α angle
80.26
°
β angle
90.54
°
γ angle
62.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAs3Se5
Ag
1.00 · 11.1%
As
3.00 · 33.3%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-34.8976
eV
Raw total energy
-34.8976
eV

Electronic Structure

Indirect band gap
1.0289
eV
Direct band gap
1.1537
eV
DOS at Fermi level
-0.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_905_spg42

Decomposition

Ag3AsSe3 As2Se3

Computed at

2024-09-23 13:38:11.476009

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: agm072290797).

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 agm072290797
data_agm072290797
_cell_length_a     5.92785
_cell_length_b     6.77151
_cell_length_c     7.40193
_cell_angle_alpha  80.26349
_cell_angle_beta   90.53539
_cell_angle_gamma  62.54831
_cell_volume       258.56590
_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 0.48731 0.07369 0.99052 1.00000
  As1 As 0.18816 0.32961 0.46289 1.00000
  As2 As 0.86667 0.50026 0.03491 1.00000
  As3 As 0.51693 0.61058 0.63500 1.00000
  Se1 Se 0.45631 0.49402 0.96307 1.00000
  Se2 Se 0.13387 0.12155 0.23620 1.00000
  Se3 Se 0.61755 0.90971 0.68595 1.00000
  Se4 Se 0.93733 0.26108 0.70090 1.00000
  Se5 Se 0.79593 0.69947 0.29055 1.00000
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