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K8IrAu4

Alexandria ALEX

Alex-ID: agm097664167 · Space group: Pm (#6)

Basic Information

Formula
K8IrAu4
Alex-ID
agm097664167
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
506.99
ų
Cell a
4.8898
Å
Cell b
10.7575
Å
Cell c
10.5877
Å
α angle
65.55
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8IrAu4
K
8.00 · 61.5%
Ir
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.0209
eV/atom
Corrected total energy
-31.0590
eV
Raw total energy
-31.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5578
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

K5Au3 K Ir

Computed at

2025-06-16 06:25:22

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: agm097664167).

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 agm097664167
data_agm097664167
_cell_length_a     4.88983
_cell_length_b     10.75751
_cell_length_c     10.58775
_cell_angle_alpha  65.54737
_cell_angle_beta   89.99094
_cell_angle_gamma  90.01129
_cell_volume       506.98511
_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 0.11511 0.12813 0.18940 1.00000
  K2 K 0.11460 0.71023 0.17064 1.00000
  K3 K 0.11551 0.60444 0.66203 1.00000
  K4 K 0.11579 0.22347 0.61266 1.00000
  K5 K 0.61471 0.85110 0.37695 1.00000
  K6 K 0.61562 0.39604 0.24800 1.00000
  K7 K 0.61552 0.30121 0.88211 1.00000
  K8 K 0.61499 0.86245 0.80933 1.00000
  Ir1 Ir 0.61576 0.98312 0.03397 1.00000
  Au1 Au 0.11579 0.02393 0.95342 1.00000
  Au2 Au 0.11611 0.47823 0.00812 1.00000
  Au3 Au 0.61567 0.49374 0.51205 1.00000
  Au4 Au 0.11483 0.94390 0.54132 1.00000
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