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K2(SbH3)3

Alexandria ALEX

Alex-ID: agm006200009 · Space group: P-3m1 (#164)

Basic Information

Formula
K2(SbH3)3
Alex-ID
agm006200009
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
251.48
ų
Cell a
6.4723
Å
Cell b
6.4813
Å
Cell c
6.9195
Å
α angle
89.44
°
β angle
90.01
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(SbH3)3
K
2.00 · 14.3%
Sb
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4539
eV/atom
Formation energy
0.2817
eV/atom
Corrected total energy
-39.7855
eV
Raw total energy
-39.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.2142
Total magnetisation
2.0623
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

KH7 SbH3 KSb

Computed at

2024-02-02 01:14:07

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: agm006200009).

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 agm006200009
data_agm006200009
_cell_length_a     6.47226
_cell_length_b     6.48130
_cell_length_c     6.91947
_cell_angle_alpha  89.44052
_cell_angle_beta   90.01229
_cell_angle_gamma  119.95312
_cell_volume       251.47739
_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 0.33469 0.66964 0.65520 1.00000
  K2 K 0.66531 0.33036 0.34481 1.00000
  Sb1 Sb 0.33261 0.66513 0.13600 1.00000
  Sb2 Sb 0.00000 0.00000 1.00000 1.00000
  Sb3 Sb 0.66739 0.33487 0.86401 1.00000
  H1 H 0.86852 0.73701 0.15457 1.00000
  H2 H 0.86773 0.12812 0.15427 1.00000
  H3 H 0.50000 1.00000 0.00000 1.00000
  H4 H 0.13227 0.87188 0.84573 1.00000
  H5 H 0.73983 0.87160 0.84536 1.00000
  H6 H 0.26017 0.12840 0.15464 1.00000
  H7 H 0.13148 0.26299 0.84542 1.00000
  H8 H 0.00001 0.50000 0.00000 1.00000
  H9 H 0.49999 0.50001 1.00000 1.00000
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