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Cs2K5TlAu2

Alexandria ALEX

Alex-ID: agm005142240 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2K5TlAu2
Alex-ID
agm005142240
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
974.91
ų
Cell a
4.9573
Å
Cell b
14.0236
Å
Cell c
14.0236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K5TlAu2
Cs
4.00 · 20.0%
K
10.00 · 50.0%
Tl
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-34.6198
eV
Raw total energy
-34.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4194
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CsK2 Cs6Au K10Tl7 K5Au3

Computed at

2022-07-14 20:28:49.344850

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: agm005142240).

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 agm005142240
data_agm005142240
_cell_length_a     4.95729
_cell_length_b     14.02365
_cell_length_c     14.02365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       974.91428
_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
  Cs1 Cs 0.00000 0.67575 0.17575 1.00000
  Cs2 Cs 0.00000 0.32425 0.82425 1.00000
  Cs3 Cs 0.00000 0.17575 0.32425 1.00000
  Cs4 Cs 0.00000 0.82425 0.67575 1.00000
  K1 K 0.50000 0.20651 0.06572 1.00000
  K2 K 0.50000 0.79349 0.93428 1.00000
  K3 K 0.50000 0.06572 0.79349 1.00000
  K4 K 0.50000 0.70651 0.43428 1.00000
  K5 K 0.50000 0.93428 0.20651 1.00000
  K6 K 0.50000 0.29349 0.56572 1.00000
  K7 K 0.50000 0.56572 0.70651 1.00000
  K8 K 0.50000 0.43428 0.29349 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.11913 0.61913 1.00000
  Au2 Au 0.00000 0.88087 0.38087 1.00000
  Au3 Au 0.00000 0.61913 0.88087 1.00000
  Au4 Au 0.00000 0.38087 0.11913 1.00000
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