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K2TiBeTe4

Alexandria ALEX

Alex-ID: agm004785488 · Space group: I-4 (#82)

Basic Information

Formula
K2TiBeTe4
Alex-ID
agm004785488
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
295.37
ų
Cell a
7.6326
Å
Cell b
7.6337
Å
Cell c
7.4043
Å
α angle
121.02
°
β angle
121.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiBeTe4
K
2.00 · 25.0%
Ti
1.00 · 12.5%
Be
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.6875
eV/atom
Corrected total energy
-31.8923
eV
Raw total energy
-31.8923
eV

Electronic Structure

Indirect band gap
1.1774
eV
Direct band gap
1.2993
eV
DOS at Fermi level
-0.0158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

K(TiTe2)4 K4TiTe4 K4(TiTe3)3 BeTe

Computed at

2022-07-17 23:05:39.359828

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: agm004785488).

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 agm004785488
data_agm004785488
_cell_length_a     7.63258
_cell_length_b     7.63370
_cell_length_c     7.40426
_cell_angle_alpha  121.01891
_cell_angle_beta   121.01998
_cell_angle_gamma  90.01023
_cell_volume       295.37354
_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 0.48606 0.98601 0.97206 1.00000
  K2 K 0.23586 0.23587 0.47178 1.00000
  Ti1 Ti 0.73586 0.73586 0.47170 1.00000
  Be1 Be 0.98557 0.48558 0.97114 1.00000
  Te1 Te 0.71947 0.60488 0.72984 1.00000
  Te2 Te 0.86708 0.46164 0.21378 1.00000
  Te3 Te 0.34670 0.75216 0.21379 1.00000
  Te4 Te 0.01046 0.12504 0.73002 1.00000
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