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Ca(AgSe3)4

Alexandria ALEX

Alex-ID: agm099566367 · Space group: P1 (#1)

Basic Information

Formula
Ca(AgSe3)4
Alex-ID
agm099566367
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
460.53
ų
Cell a
6.1516
Å
Cell b
9.3235
Å
Cell c
8.1631
Å
α angle
87.87
°
β angle
99.66
°
γ angle
93.45
°

Composition

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

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.1298
eV/atom
Corrected total energy
-57.5008
eV
Raw total energy
-57.5008
eV

Electronic Structure

Indirect band gap
0.6496
eV
Direct band gap
0.6987
eV
DOS at Fermi level
-0.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1644_spg1

Decomposition

AgSe2 Se CaSe

Computed at

2025-04-13 08:48:09

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: agm099566367).

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 agm099566367
data_agm099566367
_cell_length_a     6.15160
_cell_length_b     9.32345
_cell_length_c     8.16311
_cell_angle_alpha  87.86913
_cell_angle_beta   99.66457
_cell_angle_gamma  93.44895
_cell_volume       460.53245
_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
  Ca1 Ca 0.40907 0.72554 0.80129 1.00000
  Ag1 Ag 0.05482 0.99394 0.02915 1.00000
  Ag2 Ag 0.02945 0.98087 0.65216 1.00000
  Ag3 Ag 0.07536 0.47834 0.97056 1.00000
  Ag4 Ag 0.96028 0.56847 0.51162 1.00000
  Se1 Se 0.69058 0.00838 0.81872 1.00000
  Se2 Se 0.45420 0.06582 0.17779 1.00000
  Se3 Se 0.36790 0.45293 0.61354 1.00000
  Se4 Se 0.69437 0.43004 0.26892 1.00000
  Se5 Se 0.38087 0.64123 0.16347 1.00000
  Se6 Se 0.31842 0.91001 0.47010 1.00000
  Se7 Se 0.56075 0.22160 0.94692 1.00000
  Se8 Se 0.42871 0.25927 0.37909 1.00000
  Se9 Se 0.89923 0.70733 0.77224 1.00000
  Se10 Se 0.09083 0.76428 0.26331 1.00000
  Se11 Se 0.15418 0.27658 0.75051 1.00000
  Se12 Se 0.93099 0.26538 0.16062 1.00000
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