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K5BaNbAs4

Alexandria ALEX

Alex-ID: agm003228945 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K5BaNbAs4
Alex-ID
agm003228945
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
776.31
ų
Cell a
10.4823
Å
Cell b
10.4823
Å
Cell c
8.1896
Å
α angle
89.20
°
β angle
89.20
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5BaNbAs4
K
10.00 · 45.5%
Ba
2.00 · 9.1%
Nb
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6338
eV/atom
Corrected total energy
-86.1468
eV
Raw total energy
-86.1468
eV

Electronic Structure

Indirect band gap
1.1527
eV
Direct band gap
1.2196
eV
DOS at Fermi level
-0.0218
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D5_16_spg9

Decomposition

K5BaNbAs4

Computed at

2021-12-10 01:19:36.185443

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: agm003228945).

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 agm003228945
data_agm003228945
_cell_length_a     10.48232
_cell_length_b     10.48232
_cell_length_c     8.18962
_cell_angle_alpha  89.19661
_cell_angle_beta   89.19661
_cell_angle_gamma  120.34114
_cell_volume       776.30699
_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 0.46637 0.52606 0.61060 1.00000
  K2 K 0.05830 0.52697 0.61056 1.00000
  K3 K 0.52606 0.46637 0.11060 1.00000
  K4 K 0.52697 0.05830 0.11056 1.00000
  K5 K 0.86545 0.14233 0.78393 1.00000
  K6 K 0.29354 0.15351 0.81304 1.00000
  K7 K 0.85470 0.71565 0.76903 1.00000
  K8 K 0.14233 0.86545 0.28393 1.00000
  K9 K 0.71565 0.85470 0.26903 1.00000
  K10 K 0.15351 0.29354 0.31304 1.00000
  Ba1 Ba 0.46513 0.93473 0.60348 1.00000
  Ba2 Ba 0.93473 0.46513 0.10348 1.00000
  Nb1 Nb 0.66803 0.33355 0.50204 1.00000
  Nb2 Nb 0.33355 0.66803 0.00204 1.00000
  As1 As 0.67820 0.33427 0.80883 1.00000
  As2 As 0.33427 0.67820 0.30883 1.00000
  As3 As 0.19821 0.79573 0.89811 1.00000
  As4 As 0.59342 0.80035 0.88755 1.00000
  As5 As 0.19436 0.40113 0.92005 1.00000
  As6 As 0.79573 0.19821 0.39811 1.00000
  As7 As 0.40113 0.19436 0.42005 1.00000
  As8 As 0.80035 0.59342 0.38755 1.00000
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