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KTaAgSe3

Alexandria ALEX

Alex-ID: agm002282995 · Space group: P2_1/m (#11)

Basic Information

Formula
KTaAgSe3
Alex-ID
agm002282995
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
302.90
ų
Cell a
3.8149
Å
Cell b
8.3917
Å
Cell c
10.1201
Å
α angle
110.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTaAgSe3
K
2.00 · 16.7%
Se
6.00 · 50.0%
Ag
2.00 · 16.7%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.6778
eV/atom
Corrected total energy
-60.6892
eV
Raw total energy
-60.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
6.4555
Total magnetisation
0.4078
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

K2TaAgSe4 TaSe2 Ag

Computed at

2018-11-10 05:36:55

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: agm002282995).

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 agm002282995
data_agm002282995
_cell_length_a     3.81492
_cell_length_b     8.39168
_cell_length_c     10.12011
_cell_angle_alpha  110.78374
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.89877
_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
  K1 K 0.75000 0.24870 0.27644 1.00000
  K2 K 0.25000 0.75130 0.72356 1.00000
  Se1 Se 0.25000 0.28191 0.57252 1.00000
  Se2 Se 0.75000 0.11317 0.87518 1.00000
  Se3 Se 0.75000 0.54804 0.87898 1.00000
  Se4 Se 0.75000 0.71809 0.42748 1.00000
  Se5 Se 0.25000 0.45196 0.12102 1.00000
  Se6 Se 0.25000 0.88683 0.12482 1.00000
  Ag1 Ag 0.25000 0.93241 0.39098 1.00000
  Ag2 Ag 0.75000 0.06759 0.60902 1.00000
  Ta1 Ta 0.25000 0.31063 0.83371 1.00000
  Ta2 Ta 0.75000 0.68937 0.16629 1.00000
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