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KTa(AgSe2)2

Alexandria ALEX

Alex-ID: agm003220437 · Space group: Ama2 (#40)

Basic Information

Formula
KTa(AgSe2)2
Alex-ID
agm003220437
Elements
4
Sites
16
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
505.42
ų
Cell a
10.2616
Å
Cell b
10.2616
Å
Cell c
8.3800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTa(AgSe2)2
K
2.00 · 12.5%
Ta
2.00 · 12.5%
Ag
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6718
eV/atom
Corrected total energy
-75.9885
eV
Raw total energy
-75.9885
eV

Electronic Structure

Indirect band gap
1.7609
eV
Direct band gap
1.7655
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_86_spg40

Decomposition

KTa(AgSe2)2

Computed at

2021-12-06 09:01:17.888619

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: agm003220437).

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 agm003220437
data_agm003220437
_cell_length_a     10.26165
_cell_length_b     10.26165
_cell_length_c     8.37996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.05696
_cell_volume       505.41770
_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 0.42503 0.79972 0.75000 1.00000
  K2 K 0.79972 0.42503 0.25000 1.00000
  Ta1 Ta 0.52856 0.29910 0.75000 1.00000
  Ta2 Ta 0.29910 0.52856 0.25000 1.00000
  Ag1 Ag 0.37963 0.37963 0.00000 1.00000
  Ag2 Ag 0.37963 0.37963 0.50000 1.00000
  Ag3 Ag 0.03106 0.79457 0.75000 1.00000
  Ag4 Ag 0.79457 0.03106 0.25000 1.00000
  Se1 Se 0.65766 0.63603 0.75000 1.00000
  Se2 Se 0.63603 0.65766 0.25000 1.00000
  Se3 Se 0.31156 0.06936 0.99298 1.00000
  Se4 Se 0.06936 0.31156 0.49298 1.00000
  Se5 Se 0.40644 0.84413 0.25000 1.00000
  Se6 Se 0.06936 0.31156 0.00702 1.00000
  Se7 Se 0.31156 0.06936 0.50702 1.00000
  Se8 Se 0.84413 0.40644 0.75000 1.00000
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