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KMg3Tl5

Alexandria ALEX

Alex-ID: agm072267263 · Space group: P6/mmm (#191)

Basic Information

Formula
KMg3Tl5
Alex-ID
agm072267263
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
273.14
ų
Cell a
6.1898
Å
Cell b
6.1898
Å
Cell c
8.2321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg3Tl5
K
1.00 · 11.1%
Mg
3.00 · 33.3%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-17.9340
eV
Raw total energy
-17.9340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
4.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

K6Tl17 Mg2Tl Tl

Computed at

2024-09-24 13:25:46.893799

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: agm072267263).

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 agm072267263
data_agm072267263
_cell_length_a     6.18978
_cell_length_b     6.18978
_cell_length_c     8.23210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.14440
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.80876 1.00000
  Tl3 Tl 0.33333 0.66667 0.19124 1.00000
  Tl4 Tl 0.33333 0.66667 0.80876 1.00000
  Tl5 Tl 0.66667 0.33333 0.19124 1.00000
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