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K4Ba2ScSb4

Alexandria ALEX

Alex-ID: agm020069647 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K4Ba2ScSb4
Alex-ID
agm020069647
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
940.16
ų
Cell a
11.2373
Å
Cell b
11.2373
Å
Cell c
8.5914
Å
α angle
88.42
°
β angle
88.42
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2ScSb4
K
8.00 · 36.4%
Ba
4.00 · 18.2%
Sc
2.00 · 9.1%
Sb
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.7011
eV/atom
Corrected total energy
-77.5744
eV
Raw total energy
-77.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
27.1640
Total magnetisation
1.1380
μB

Additional Information

Prototype ID

AB2C4D4_82_spg1

Decomposition

Ba5Sb4 K3ScSb2 KBaSb K5Sb4

Computed at

2024-09-04 14:48:34.173287

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: agm020069647).

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 agm020069647
data_agm020069647
_cell_length_a     11.23734
_cell_length_b     11.23734
_cell_length_c     8.59139
_cell_angle_alpha  88.41892
_cell_angle_beta   88.41892
_cell_angle_gamma  119.78496
_cell_volume       940.15690
_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 0.05203 0.52612 0.60847 1.00000
  K2 K 0.52612 0.05203 0.10847 1.00000
  K3 K 0.27633 0.13468 0.81771 1.00000
  K4 K 0.87389 0.73752 0.75977 1.00000
  K5 K 0.85926 0.14598 0.79011 1.00000
  K6 K 0.73752 0.87389 0.25977 1.00000
  K7 K 0.13468 0.27633 0.31771 1.00000
  K8 K 0.14598 0.85926 0.29011 1.00000
  Ba1 Ba 0.46812 0.93673 0.60378 1.00000
  Ba2 Ba 0.47533 0.52143 0.62249 1.00000
  Ba3 Ba 0.93673 0.46812 0.10378 1.00000
  Ba4 Ba 0.52143 0.47533 0.12249 1.00000
  Sc1 Sc 0.66788 0.33306 0.50132 1.00000
  Sc2 Sc 0.33306 0.66788 0.00132 1.00000
  Sb1 Sb 0.60949 0.79859 0.87624 1.00000
  Sb2 Sb 0.19277 0.38784 0.91141 1.00000
  Sb3 Sb 0.18620 0.79581 0.89300 1.00000
  Sb4 Sb 0.38784 0.19277 0.41141 1.00000
  Sb5 Sb 0.79859 0.60949 0.37624 1.00000
  Sb6 Sb 0.79581 0.18620 0.39300 1.00000
  Sb7 Sb 0.66606 0.35486 0.83339 1.00000
  Sb8 Sb 0.35486 0.66606 0.33339 1.00000
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