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Y(AgSe3)4

Alexandria ALEX

Alex-ID: agm099460100 · Space group: P1 (#1)

Basic Information

Formula
Y(AgSe3)4
Alex-ID
agm099460100
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
485.94
ų
Cell a
5.5475
Å
Cell b
8.7006
Å
Cell c
10.1366
Å
α angle
89.52
°
β angle
88.07
°
γ angle
96.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(AgSe3)4
Y
1.00 · 5.9%
Ag
4.00 · 23.5%
Se
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-63.0231
eV
Raw total energy
-63.0231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_2096_spg1

Decomposition

AgSe2 YAgSe2 Se

Computed at

2025-04-21 08:44:24

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: agm099460100).

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 agm099460100
data_agm099460100
_cell_length_a     5.54753
_cell_length_b     8.70055
_cell_length_c     10.13660
_cell_angle_alpha  89.51953
_cell_angle_beta   88.06996
_cell_angle_gamma  96.36084
_cell_volume       485.93505
_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
  Y1 Y 0.52241 0.80412 0.85128 1.00000
  Ag1 Ag 0.08942 0.05526 0.75642 1.00000
  Ag2 Ag 0.10231 0.04437 0.44867 1.00000
  Ag3 Ag 0.84345 0.45878 0.93250 1.00000
  Ag4 Ag 0.88264 0.48922 0.52609 1.00000
  Se1 Se 0.59463 0.10409 0.73039 1.00000
  Se2 Se 0.63025 0.12990 0.99100 1.00000
  Se3 Se 0.50106 0.49834 0.73082 1.00000
  Se4 Se 0.19663 0.43383 0.12240 1.00000
  Se5 Se 0.56449 0.59884 0.09665 1.00000
  Se6 Se 0.55290 0.74314 0.55137 1.00000
  Se7 Se 0.27461 0.15947 0.11377 1.00000
  Se8 Se 0.58968 0.06088 0.45704 1.00000
  Se9 Se 0.01980 0.79304 0.88876 1.00000
  Se10 Se 0.16004 0.74928 0.46594 1.00000
  Se11 Se 0.10284 0.36292 0.73079 1.00000
  Se12 Se 0.87285 0.26452 0.35610 1.00000
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