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KTlAu10

Alexandria ALEX

Alex-ID: agm005595070 · Space group: Pmmm (#47)

Basic Information

Formula
KTlAu10
Alex-ID
agm005595070
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
263.17
ų
Cell a
4.6166
Å
Cell b
5.7420
Å
Cell c
9.9278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlAu10
K
1.00 · 8.3%
Tl
1.00 · 8.3%
Au
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-37.5561
eV
Raw total energy
-37.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.0164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

TlAu KAu5 Au

Computed at

2023-06-09 05:46:21.361957

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: agm005595070).

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 agm005595070
data_agm005595070
_cell_length_a     4.61657
_cell_length_b     5.74197
_cell_length_c     9.92785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.16928
_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
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.33751 1.00000
  Au2 Au 0.00000 0.50000 0.82323 1.00000
  Au3 Au 0.00000 0.50000 0.17677 1.00000
  Au4 Au 0.00000 0.00000 0.66249 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.50000 0.24612 0.24586 1.00000
  Au8 Au 0.50000 0.75388 0.75414 1.00000
  Au9 Au 0.50000 0.75388 0.24586 1.00000
  Au10 Au 0.50000 0.24612 0.75414 1.00000
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