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K2AlSb2

Alexandria ALEX

Alex-ID: agm003404754 · Space group: C2/m (#12)

Basic Information

Formula
K2AlSb2
Alex-ID
agm003404754
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.58
ų
Cell a
6.2809
Å
Cell b
8.2562
Å
Cell c
10.5214
Å
α angle
124.22
°
β angle
90.00
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlSb2
K
4.00 · 40.0%
Al
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-31.0874
eV
Raw total energy
-31.0874
eV

Electronic Structure

Indirect band gap
0.4963
eV
Direct band gap
0.5579
eV
DOS at Fermi level
-0.1435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1395_spg12

Decomposition

K3AlSb2 K2Al2Sb3 KSb

Computed at

2022-02-09 18:54:03.682956

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: agm003404754).

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 agm003404754
data_agm003404754
_cell_length_a     6.28095
_cell_length_b     8.25616
_cell_length_c     10.52141
_cell_angle_alpha  124.22019
_cell_angle_beta   90.00000
_cell_angle_gamma  112.35719
_cell_volume       400.58112
_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 0.76873 0.53746 0.79897 1.00000
  K2 K 0.23127 0.46254 0.20103 1.00000
  K3 K 0.07241 0.14482 0.73593 1.00000
  K4 K 0.92759 0.85518 0.26407 1.00000
  Al1 Al 0.40181 0.80362 0.81328 1.00000
  Al2 Al 0.59819 0.19638 0.18672 1.00000
  Sb1 Sb 0.22204 0.44408 0.51500 1.00000
  Sb2 Sb 0.77796 0.55592 0.48500 1.00000
  Sb3 Sb 0.38592 0.77184 0.05343 1.00000
  Sb4 Sb 0.61408 0.22816 0.94657 1.00000
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