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KTl2Cu

Alexandria ALEX

Alex-ID: agm004257591 · Space group: Imm2 (#44)

Basic Information

Formula
KTl2Cu
Alex-ID
agm004257591
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
120.16
ų
Cell a
6.1203
Å
Cell b
6.1203
Å
Cell c
6.1203
Å
α angle
139.30
°
β angle
125.00
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2Cu
Cu
1.00 · 25.0%
K
1.00 · 25.0%
Tl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
0.2234
eV/atom
Corrected total energy
-9.1012
eV
Raw total energy
-9.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2485
eV
DOS at Fermi level
1.9525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6916_spg44

Decomposition

KTl2 Cu

Computed at

2023-03-10 23:11:43.500567

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: agm004257591).

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 agm004257591
data_agm004257591
_cell_length_a     6.12034
_cell_length_b     6.12034
_cell_length_c     6.12034
_cell_angle_alpha  139.29975
_cell_angle_beta   125.00227
_cell_angle_gamma  70.62558
_cell_volume       120.15562
_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
  Cu1 Cu 0.54365 0.54365 0.00000 1.00000
  K1 K 0.27157 0.77157 0.50000 1.00000
  Tl1 Tl 0.97738 0.97738 0.00000 1.00000
  Tl2 Tl 0.70740 0.20740 0.50000 1.00000
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