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KBe2Tl

Alexandria ALEX

Alex-ID: agm002801624 · Space group: I4_1/amd (#141)

Basic Information

Formula
KBe2Tl
Alex-ID
agm002801624
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
205.92
ų
Cell a
4.9560
Å
Cell b
4.9560
Å
Cell c
9.0867
Å
α angle
74.17
°
β angle
74.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBe2Tl
Be
4.00 · 50.0%
Tl
2.00 · 25.0%
K
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7431
eV/atom
Formation energy
0.6833
eV/atom
Corrected total energy
-16.3750
eV
Raw total energy
-16.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
0.4698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

K8Tl11 K10Tl7 Be

Computed at

2016-03-17 01:23:59

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: agm002801624).

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 agm002801624
data_agm002801624
_cell_length_a     4.95604
_cell_length_b     4.95604
_cell_length_c     9.08670
_cell_angle_alpha  74.17451
_cell_angle_beta   74.17451
_cell_angle_gamma  90.00000
_cell_volume       205.92383
_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
  Be1 Be 0.87505 0.12500 0.25000 1.00000
  Be2 Be 0.87495 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.12495 0.75000 1.00000
  Be4 Be 0.87500 0.12505 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
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