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K2AlSbH

Alexandria ALEX

Alex-ID: agm007624345 · Space group: P2_1/m (#11)

Basic Information

Formula
K2AlSbH
Alex-ID
agm007624345
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
308.19
ų
Cell a
4.4364
Å
Cell b
6.7730
Å
Cell c
10.5186
Å
α angle
77.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlSbH
K
4.00 · 40.0%
Al
2.00 · 20.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.2721
eV/atom
Corrected total energy
-29.3447
eV
Raw total energy
-29.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.7390
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_124_spg11

Decomposition

K9AlSb4 K3AlSb2 K2AlH5 Al

Computed at

2024-03-06 00:47:56.547038

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: agm007624345).

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 agm007624345
data_agm007624345
_cell_length_a     4.43639
_cell_length_b     6.77297
_cell_length_c     10.51856
_cell_angle_alpha  77.18618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.18559
_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 0.75000 0.77715 0.93827 1.00000
  K2 K 0.75000 0.27773 0.43322 1.00000
  K3 K 0.25000 0.22285 0.06173 1.00000
  K4 K 0.25000 0.72227 0.56678 1.00000
  Al1 Al 0.25000 0.15281 0.72516 1.00000
  Al2 Al 0.75000 0.84719 0.27484 1.00000
  Sb1 Sb 0.25000 0.65350 0.22289 1.00000
  Sb2 Sb 0.75000 0.34650 0.77711 1.00000
  H1 H 0.25000 0.12961 0.56859 1.00000
  H2 H 0.75000 0.87039 0.43141 1.00000
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