Navigation

HEAS Data Platform · Materials Science Database

K8NbSnAs5

Alexandria ALEX

Alex-ID: agm005254848 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K8NbSnAs5
Alex-ID
agm005254848
Elements
4
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,032.82
ų
Cell a
16.5695
Å
Cell b
16.5695
Å
Cell c
13.5768
Å
α angle
84.85
°
β angle
84.85
°
γ angle
33.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8NbSnAs5
K
32.00 · 53.3%
Nb
4.00 · 6.7%
Sn
4.00 · 6.7%
As
20.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4927
eV/atom
Corrected total energy
-214.1110
eV
Raw total energy
-214.1110
eV

Electronic Structure

Indirect band gap
1.2525
eV
Direct band gap
1.2817
eV
DOS at Fermi level
-0.0191
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC5D8_5_spg15

Decomposition

K8NbSnAs5

Computed at

2023-04-30 04:32:17.297375

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: agm005254848).

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 agm005254848
data_agm005254848
_cell_length_a     16.56945
_cell_length_b     16.56945
_cell_length_c     13.57677
_cell_angle_alpha  84.85331
_cell_angle_beta   84.85331
_cell_angle_gamma  33.21403
_cell_volume       2032.81718
_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 0.47979 0.81494 0.04349 1.00000
  K2 K 0.18506 0.52021 0.45651 1.00000
  K3 K 0.52021 0.18506 0.95651 1.00000
  K4 K 0.81494 0.47979 0.54349 1.00000
  K5 K 0.28084 0.18602 0.94491 1.00000
  K6 K 0.81398 0.71916 0.55509 1.00000
  K7 K 0.71916 0.81398 0.05509 1.00000
  K8 K 0.18602 0.28084 0.44491 1.00000
  K9 K 0.39565 0.73155 0.79250 1.00000
  K10 K 0.26845 0.60435 0.70750 1.00000
  K11 K 0.60435 0.26845 0.20750 1.00000
  K12 K 0.73155 0.39565 0.29250 1.00000
  K13 K 0.63919 0.71308 0.78559 1.00000
  K14 K 0.28692 0.36081 0.71441 1.00000
  K15 K 0.36081 0.28692 0.21441 1.00000
  K16 K 0.71308 0.63919 0.28559 1.00000
  K17 K 0.01428 0.06468 0.88160 1.00000
  K18 K 0.93532 0.98572 0.61840 1.00000
  K19 K 0.98572 0.93532 0.11840 1.00000
  K20 K 0.06468 0.01428 0.38160 1.00000
  K21 K 0.07415 0.15580 0.10282 1.00000
  K22 K 0.84420 0.92585 0.39718 1.00000
  K23 K 0.92585 0.84420 0.89718 1.00000
  K24 K 0.15580 0.07415 0.60282 1.00000
  K25 K 0.59392 0.36466 0.89570 1.00000
  K26 K 0.63534 0.40608 0.60430 1.00000
  K27 K 0.40608 0.63534 0.10430 1.00000
  K28 K 0.36466 0.59392 0.39570 1.00000
  K29 K 0.93391 0.61833 0.83148 1.00000
  K30 K 0.38167 0.06609 0.66852 1.00000
  K31 K 0.06609 0.38167 0.16852 1.00000
  K32 K 0.61833 0.93391 0.33148 1.00000
  Nb1 Nb 0.99814 0.31434 0.81853 1.00000
  Nb2 Nb 0.68566 0.00186 0.68147 1.00000
  Nb3 Nb 0.00186 0.68566 0.18147 1.00000
  Nb4 Nb 0.31434 0.99814 0.31853 1.00000
  Sn1 Sn 0.71538 0.46622 0.96182 1.00000
  Sn2 Sn 0.53378 0.28462 0.53818 1.00000
  Sn3 Sn 0.28462 0.53378 0.03818 1.00000
  Sn4 Sn 0.46622 0.71538 0.46182 1.00000
  As1 As 0.78618 0.27418 0.07663 1.00000
  As2 As 0.72582 0.21382 0.42337 1.00000
  As3 As 0.21382 0.72582 0.92337 1.00000
  As4 As 0.27418 0.78618 0.57663 1.00000
  As5 As 0.87992 0.46964 0.97300 1.00000
  As6 As 0.53036 0.12008 0.52700 1.00000
  As7 As 0.12008 0.53036 0.02700 1.00000
  As8 As 0.46964 0.87992 0.47300 1.00000
  As9 As 0.03041 0.39924 0.68501 1.00000
  As10 As 0.60076 0.96959 0.81499 1.00000
  As11 As 0.96959 0.60076 0.31499 1.00000
  As12 As 0.39924 0.03041 0.18501 1.00000
  As13 As 0.23853 0.04294 0.85115 1.00000
  As14 As 0.95706 0.76147 0.64885 1.00000
  As15 As 0.76147 0.95706 0.14885 1.00000
  As16 As 0.04294 0.23853 0.35115 1.00000
  As17 As 0.79853 0.38583 0.76607 1.00000
  As18 As 0.61417 0.20147 0.73393 1.00000
  As19 As 0.20147 0.61417 0.23393 1.00000
  As20 As 0.38583 0.79853 0.26607 1.00000
Get direct link