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K(Sb4Ir)2

Alexandria ALEX

Alex-ID: agm005999971 · Space group: C2/m (#12)

Basic Information

Formula
K(Sb4Ir)2
Alex-ID
agm005999971
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.86
ų
Cell a
4.0752
Å
Cell b
8.8040
Å
Cell c
10.1243
Å
α angle
109.29
°
β angle
101.70
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Sb4Ir)2
K
1.00 · 9.1%
Sb
8.00 · 72.7%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3582
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-51.5268
eV
Raw total energy
-51.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1786_spg12

Decomposition

KSb2 Sb3Ir

Computed at

2023-10-20 14:59:08

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: agm005999971).

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 agm005999971
data_agm005999971
_cell_length_a     4.07523
_cell_length_b     8.80396
_cell_length_c     10.12426
_cell_angle_alpha  109.28565
_cell_angle_beta   101.70330
_cell_angle_gamma  89.95842
_cell_volume       334.86479
_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 1.00000 1.00000 0.99999 1.00000
  Sb1 Sb 0.07675 0.64269 0.14976 1.00000
  Sb2 Sb 0.92325 0.35731 0.85022 1.00000
  Sb3 Sb 0.63859 0.93010 0.26904 1.00000
  Sb4 Sb 0.20970 0.20681 0.41416 1.00000
  Sb5 Sb 0.37203 0.66651 0.74903 1.00000
  Sb6 Sb 0.36140 0.06990 0.73095 1.00000
  Sb7 Sb 0.79029 0.79319 0.58582 1.00000
  Sb8 Sb 0.62798 0.33349 0.25095 1.00000
  Ir1 Ir 0.34101 0.36291 0.68687 1.00000
  Ir2 Ir 0.65900 0.63709 0.31312 1.00000
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