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Cs2KNaAu2

Alexandria ALEX

Alex-ID: agm004739773 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Cs2KNaAu2
Alex-ID
agm004739773
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
497.42
ų
Cell a
5.4033
Å
Cell b
8.8250
Å
Cell c
10.4316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KNaAu2
Cs
4.00 · 33.3%
K
2.00 · 16.7%
Na
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.1869
eV/atom
Corrected total energy
-23.6207
eV
Raw total energy
-23.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1510
eV
DOS at Fermi level
8.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_288_spg26

Decomposition

K5Au3 Cs6Au Cs2Au Na2Au

Computed at

2022-07-13 15:55:50.144872

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: agm004739773).

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 agm004739773
data_agm004739773
_cell_length_a     5.40330
_cell_length_b     8.82495
_cell_length_c     10.43163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.42092
_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 0.50000 0.01602 0.10401 1.00000
  Cs2 Cs 0.00000 0.36078 0.17206 1.00000
  Cs3 Cs 0.50000 0.51602 0.89599 1.00000
  Cs4 Cs 0.00000 0.86078 0.82794 1.00000
  K1 K 0.00000 0.97693 0.44883 1.00000
  K2 K 0.00000 0.47693 0.55117 1.00000
  Na1 Na 0.50000 0.15171 0.66469 1.00000
  Na2 Na 0.50000 0.65171 0.33531 1.00000
  Au1 Au 0.00000 0.25056 0.82408 1.00000
  Au2 Au 0.50000 0.28959 0.38572 1.00000
  Au3 Au 0.00000 0.75056 0.17592 1.00000
  Au4 Au 0.50000 0.78959 0.61428 1.00000
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