KBa3(NiSb)8

Alexandria ALEX

Alex-ID: agm021069275 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KBa3(NiSb)8

Alex-ID

agm021069275

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

468.22

Å³

Cell a

6.6505

Cell b

9.0008

Cell c

9.0454

α angle

67.06

β angle

77.93

γ angle

70.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa3(NiSb)8

1.00 · 5.0%

3.00 · 15.0%

8.00 · 40.0%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-0.4714

eV/atom

Corrected total energy

-95.5494

Raw total energy

-95.5494

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.6782

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D8_1_spg2

Decomposition

K5Sb4 Ba(NiSb)2 BaNi9Sb5 NiSb

Computed at

2024-11-02 00:36:52.002533

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: agm021069275).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021069275
data_agm021069275
_cell_length_a     6.65046
_cell_length_b     9.00083
_cell_length_c     9.04543
_cell_angle_alpha  67.05947
_cell_angle_beta   77.93254
_cell_angle_gamma  70.55174
_cell_volume       468.21839
_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 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.25082 0.75133 0.99756 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.74918 0.24867 0.00244 1.00000
  Ni1 Ni 0.34608 0.02393 0.12027 1.00000
  Ni2 Ni 0.84672 0.52416 0.12126 1.00000
  Ni3 Ni 0.09902 0.77441 0.62145 1.00000
  Ni4 Ni 0.59780 0.27564 0.62084 1.00000
  Ni5 Ni 0.65392 0.97607 0.87973 1.00000
  Ni6 Ni 0.15328 0.47584 0.87874 1.00000
  Ni7 Ni 0.40220 0.72436 0.37916 1.00000
  Ni8 Ni 0.90098 0.22559 0.37855 1.00000
  Sb1 Sb 0.29342 0.19114 0.82444 1.00000
  Sb2 Sb 0.79389 0.69162 0.82514 1.00000
  Sb3 Sb 0.04286 0.93991 0.32641 1.00000
  Sb4 Sb 0.54140 0.44041 0.32497 1.00000
  Sb5 Sb 0.70658 0.80886 0.17556 1.00000
  Sb6 Sb 0.20611 0.30838 0.17486 1.00000
  Sb7 Sb 0.45860 0.55959 0.67503 1.00000
  Sb8 Sb 0.95714 0.06009 0.67359 1.00000

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