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KAcSiTe4

Alexandria ALEX

Alex-ID: agm019705348 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KAcSiTe4
Alex-ID
agm019705348
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
540.92
ų
Cell a
7.5233
Å
Cell b
7.6109
Å
Cell c
9.8908
Å
α angle
90.00
°
β angle
107.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcSiTe4
K
2.00 · 14.3%
Ac
2.00 · 14.3%
Si
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.8959
eV/atom
Corrected total energy
-58.9430
eV
Raw total energy
-58.9430
eV

Electronic Structure

Indirect band gap
1.0455
eV
Direct band gap
1.1691
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

AcTe2 K2Si2Te5 K3SiTe3 Si

Computed at

2025-03-09 07:23:46

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: agm019705348).

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 agm019705348
data_agm019705348
_cell_length_a     7.52327
_cell_length_b     7.61092
_cell_length_c     9.89083
_cell_angle_alpha  90.00000
_cell_angle_beta   107.23114
_cell_angle_gamma  90.00000
_cell_volume       540.92038
_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 0.24955 0.25000 0.06063 1.00000
  K2 K 0.75045 0.75000 0.93937 1.00000
  Ac1 Ac 0.23577 0.25000 0.55511 1.00000
  Ac2 Ac 0.76423 0.75000 0.44489 1.00000
  Si1 Si 0.78609 0.25000 0.68706 1.00000
  Si2 Si 0.21391 0.75000 0.31294 1.00000
  Te1 Te 0.99273 0.49149 0.26801 1.00000
  Te2 Te 0.00727 0.99149 0.73199 1.00000
  Te3 Te 0.00727 0.50851 0.73199 1.00000
  Te4 Te 0.99273 0.00851 0.26801 1.00000
  Te5 Te 0.59089 0.25000 0.85309 1.00000
  Te6 Te 0.40911 0.75000 0.14691 1.00000
  Te7 Te 0.60464 0.25000 0.42602 1.00000
  Te8 Te 0.39536 0.75000 0.57398 1.00000
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