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K3Ac(YTe3)2

Alexandria ALEX

Alex-ID: agm034387775 · Space group: C2/m (#12)

Basic Information

Formula
K3Ac(YTe3)2
Alex-ID
agm034387775
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.27
ų
Cell a
10.8625
Å
Cell b
10.8625
Å
Cell c
9.8506
Å
α angle
72.13
°
β angle
107.87
°
γ angle
155.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac(YTe3)2
K
3.00 · 25.0%
Ac
1.00 · 8.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4280
eV/atom
Corrected total energy
-56.3266
eV
Raw total energy
-56.3266
eV

Electronic Structure

Indirect band gap
1.4692
eV
Direct band gap
1.6070
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KYTe2 KAcTe2

Computed at

2025-03-01 06:13:59

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: agm034387775).

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 agm034387775
data_agm034387775
_cell_length_a     10.86253
_cell_length_b     10.86253
_cell_length_c     9.85060
_cell_angle_alpha  72.13081
_cell_angle_beta   107.86919
_cell_angle_gamma  155.46320
_cell_volume       458.26893
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83533 0.16467 0.66847 1.00000
  K3 K 0.16467 0.83533 0.33153 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.82992 0.17008 0.16148 1.00000
  Y2 Y 0.17008 0.82992 0.83852 1.00000
  Te1 Te 0.33521 0.66479 0.38326 1.00000
  Te2 Te 0.67615 0.32384 0.05825 1.00000
  Te3 Te 0.66479 0.33521 0.61674 1.00000
  Te4 Te 0.01391 0.98609 0.74767 1.00000
  Te5 Te 0.98609 0.01391 0.25233 1.00000
  Te6 Te 0.32384 0.67615 0.94175 1.00000
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