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KTm2Ag3Se5

Alexandria ALEX

Alex-ID: agm019940904 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KTm2Ag3Se5
Alex-ID
agm019940904
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
565.46
ų
Cell a
4.2721
Å
Cell b
17.2282
Å
Cell c
7.9718
Å
α angle
90.00
°
β angle
105.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm2Ag3Se5
K
2.00 · 9.1%
Tm
4.00 · 18.2%
Ag
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0915
eV/atom
Corrected total energy
-96.1171
eV
Raw total energy
-96.1171
eV

Electronic Structure

Indirect band gap
0.9370
eV
Direct band gap
0.9370
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

KTmSe2 Ag2Se KTm3Se5

Computed at

2025-02-24 18:18:17

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: agm019940904).

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 agm019940904
data_agm019940904
_cell_length_a     4.27211
_cell_length_b     17.22822
_cell_length_c     7.97178
_cell_angle_alpha  90.00000
_cell_angle_beta   105.47322
_cell_angle_gamma  90.00000
_cell_volume       565.46415
_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 0.56283 0.25000 0.62338 1.00000
  K2 K 0.43717 0.75000 0.37662 1.00000
  Tm1 Tm 0.69325 0.90355 0.88695 1.00000
  Tm2 Tm 0.30675 0.09645 0.11305 1.00000
  Tm3 Tm 0.69325 0.59645 0.88695 1.00000
  Tm4 Tm 0.30675 0.40355 0.11305 1.00000
  Ag1 Ag 0.83563 0.25000 0.17075 1.00000
  Ag2 Ag 0.16437 0.75000 0.82925 1.00000
  Ag3 Ag 0.08384 0.45770 0.66473 1.00000
  Ag4 Ag 0.91616 0.54230 0.33527 1.00000
  Ag5 Ag 0.08384 0.04230 0.66473 1.00000
  Ag6 Ag 0.91616 0.95770 0.33527 1.00000
  Se1 Se 0.06995 0.88056 0.63949 1.00000
  Se2 Se 0.93005 0.11944 0.36051 1.00000
  Se3 Se 0.06995 0.61944 0.63949 1.00000
  Se4 Se 0.93005 0.38056 0.36051 1.00000
  Se5 Se 0.68299 0.43093 0.86465 1.00000
  Se6 Se 0.31701 0.56907 0.13535 1.00000
  Se7 Se 0.68299 0.06907 0.86465 1.00000
  Se8 Se 0.31701 0.93093 0.13535 1.00000
  Se9 Se 0.23597 0.25000 0.97085 1.00000
  Se10 Se 0.76403 0.75000 0.02915 1.00000
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