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K2Ba5Sb2

Alexandria ALEX

Alex-ID: agm010035233 · Space group: P2_1/c (#14)

Basic Information

Formula
K2Ba5Sb2
Alex-ID
agm010035233
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,065.53
ų
Cell a
9.4694
Å
Cell b
9.4733
Å
Cell c
12.7320
Å
α angle
111.10
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba5Sb2
K
4.00 · 22.2%
Ba
10.00 · 55.6%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.5051
eV/atom
Corrected total energy
-49.2175
eV
Raw total energy
-49.2175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
17.4803
Total magnetisation
2.6209
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ba5Sb3 K Ba

Computed at

2024-03-06 18:01:39.042822

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: agm010035233).

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 agm010035233
data_agm010035233
_cell_length_a     9.46938
_cell_length_b     9.47327
_cell_length_c     12.73196
_cell_angle_alpha  111.10396
_cell_angle_beta   89.97872
_cell_angle_gamma  90.00010
_cell_volume       1065.52778
_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 0.99122 0.22038 0.45093 1.00000
  K2 K 0.51014 0.71979 0.45194 1.00000
  K3 K 0.01081 0.77928 0.55156 1.00000
  K4 K 0.49127 0.27848 0.55255 1.00000
  Ba1 Ba 0.00077 0.00038 0.00329 1.00000
  Ba2 Ba 0.50070 0.49893 0.00038 1.00000
  Ba3 Ba 0.15705 0.43751 0.19204 1.00000
  Ba4 Ba 0.84720 0.74253 0.18910 1.00000
  Ba5 Ba 0.65238 0.24379 0.18903 1.00000
  Ba6 Ba 0.34562 0.93592 0.19223 1.00000
  Ba7 Ba 0.84589 0.56341 0.81142 1.00000
  Ba8 Ba 0.15272 0.25540 0.81448 1.00000
  Ba9 Ba 0.34753 0.75692 0.81456 1.00000
  Ba10 Ba 0.65739 0.06182 0.81146 1.00000
  Sb1 Sb 0.34918 0.15124 0.00161 1.00000
  Sb2 Sb 0.65225 0.84806 0.00198 1.00000
  Sb3 Sb 0.84918 0.34805 0.00203 1.00000
  Sb4 Sb 0.15220 0.65125 0.00155 1.00000
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