Navigation

HEAS Data Platform · Materials Science Database

KLiTe3As

Alexandria ALEX

Alex-ID: agm005036062 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KLiTe3As
Alex-ID
agm005036062
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
383.32
ų
Cell a
4.4725
Å
Cell b
9.4892
Å
Cell c
10.4859
Å
α angle
120.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiTe3As
K
2.00 · 16.7%
Li
2.00 · 16.7%
Te
6.00 · 50.0%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.4658
eV/atom
Corrected total energy
-39.7706
eV
Raw total energy
-39.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1691
eV
DOS at Fermi level
3.4819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

K2Te5 Li2Te As

Computed at

2022-07-06 00:10:15.761573

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: agm005036062).

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 agm005036062
data_agm005036062
_cell_length_a     4.47249
_cell_length_b     9.48924
_cell_length_c     10.48586
_cell_angle_alpha  120.53134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.32318
_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 0.25000 0.25086 0.25305 1.00000
  K2 K 0.75000 0.74914 0.74695 1.00000
  Li1 Li 0.25000 0.12141 0.58127 1.00000
  Li2 Li 0.75000 0.87859 0.41873 1.00000
  Te1 Te 0.75000 0.89730 0.16128 1.00000
  Te2 Te 0.25000 0.10270 0.83872 1.00000
  Te3 Te 0.25000 0.79117 0.50244 1.00000
  Te4 Te 0.75000 0.20883 0.49756 1.00000
  Te5 Te 0.75000 0.47606 0.14796 1.00000
  Te6 Te 0.25000 0.52394 0.85204 1.00000
  As1 As 0.25000 0.68146 0.16232 1.00000
  As2 As 0.75000 0.31854 0.83768 1.00000
Get direct link