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KAlAgTe3

Alexandria ALEX

Alex-ID: agm005035709 · Space group: P2_1/m (#11)

Basic Information

Formula
KAlAgTe3
Alex-ID
agm005035709
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
399.13
ų
Cell a
4.1856
Å
Cell b
9.3341
Å
Cell c
10.9273
Å
α angle
110.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlAgTe3
K
2.00 · 16.7%
Al
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.4165
eV/atom
Corrected total energy
-39.2462
eV
Raw total energy
-39.2462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2552
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

KAg3Te2 KAlTe2 AlAgTe2 Te

Computed at

2022-07-05 10:52:23.672790

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: agm005035709).

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 agm005035709
data_agm005035709
_cell_length_a     4.18561
_cell_length_b     9.33412
_cell_length_c     10.92731
_cell_angle_alpha  110.78640
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.13121
_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 0.22400 0.23479 1.00000
  K2 K 0.75000 0.77600 0.76521 1.00000
  Al1 Al 0.25000 0.16305 0.64650 1.00000
  Al2 Al 0.75000 0.83695 0.35350 1.00000
  Ag1 Ag 0.25000 0.64312 0.08695 1.00000
  Ag2 Ag 0.75000 0.35688 0.91305 1.00000
  Te1 Te 0.75000 0.87455 0.12355 1.00000
  Te2 Te 0.25000 0.12545 0.87645 1.00000
  Te3 Te 0.25000 0.82526 0.50305 1.00000
  Te4 Te 0.75000 0.17474 0.49695 1.00000
  Te5 Te 0.75000 0.52042 0.20392 1.00000
  Te6 Te 0.25000 0.47958 0.79608 1.00000
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