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HEAS Data Platform · Materials Science Database

KSi5N7

Alexandria ALEX

Alex-ID: agm005246207 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
KSi5N7
Alex-ID
agm005246207
Elements
3
Sites
104
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,231.13
ų
Cell a
4.9408
Å
Cell b
11.7117
Å
Cell c
21.2760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi5N7
K
8.00 · 7.7%
Si
40.00 · 38.5%
N
56.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2192
eV/atom
Corrected total energy
-797.8724
eV
Raw total energy
-797.8725
eV

Electronic Structure

Indirect band gap
3.4232
eV
Direct band gap
3.4232
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_12_spg33

Decomposition

KSi5N7

Computed at

2023-03-27 14:09:58.153949

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: agm005246207).

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 agm005246207
data_agm005246207
_cell_length_a     4.94075
_cell_length_b     11.71173
_cell_length_c     21.27600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1231.12992
_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 0.43931 0.77937 0.98811 1.00000
  K2 K 0.93931 0.22063 0.01189 1.00000
  K3 K 0.93931 0.72063 0.48811 1.00000
  K4 K 0.43931 0.27937 0.51189 1.00000
  K5 K 0.44487 0.14753 0.80176 1.00000
  K6 K 0.94487 0.85247 0.19824 1.00000
  K7 K 0.94487 0.35247 0.30176 1.00000
  K8 K 0.44487 0.64753 0.69824 1.00000
  Si1 Si 0.73438 0.65591 0.84825 1.00000
  Si2 Si 0.23438 0.34409 0.15175 1.00000
  Si3 Si 0.23438 0.84409 0.34825 1.00000
  Si4 Si 0.73438 0.15591 0.65175 1.00000
  Si5 Si 0.22998 0.15505 0.65194 1.00000
  Si6 Si 0.72998 0.84495 0.34806 1.00000
  Si7 Si 0.72998 0.34495 0.15194 1.00000
  Si8 Si 0.22998 0.65505 0.84806 1.00000
  Si9 Si 0.96786 0.85925 0.77708 1.00000
  Si10 Si 0.46786 0.14075 0.22292 1.00000
  Si11 Si 0.46786 0.64075 0.27708 1.00000
  Si12 Si 0.96786 0.35925 0.72292 1.00000
  Si13 Si 0.46846 0.42007 0.80099 1.00000
  Si14 Si 0.96846 0.57993 0.19901 1.00000
  Si15 Si 0.96846 0.07993 0.30099 1.00000
  Si16 Si 0.46846 0.92007 0.69901 1.00000
  Si17 Si 0.45965 0.05859 0.96744 1.00000
  Si18 Si 0.95965 0.94141 0.03256 1.00000
  Si19 Si 0.95965 0.44141 0.46744 1.00000
  Si20 Si 0.45965 0.55859 0.53256 1.00000
  Si21 Si 0.46250 0.50595 0.04368 1.00000
  Si22 Si 0.96250 0.49405 0.95632 1.00000
  Si23 Si 0.96250 0.99405 0.54368 1.00000
  Si24 Si 0.46250 0.00595 0.45632 1.00000
  Si25 Si 0.45154 0.69629 0.13868 1.00000
  Si26 Si 0.95154 0.30371 0.86132 1.00000
  Si27 Si 0.95154 0.80371 0.63868 1.00000
  Si28 Si 0.45154 0.19629 0.36132 1.00000
  Si29 Si 0.94988 0.66653 0.06493 1.00000
  Si30 Si 0.44988 0.33347 0.93507 1.00000
  Si31 Si 0.44988 0.83347 0.56493 1.00000
  Si32 Si 0.94988 0.16653 0.43507 1.00000
  Si33 Si 0.45883 0.96862 0.10874 1.00000
  Si34 Si 0.95883 0.03138 0.89126 1.00000
  Si35 Si 0.95883 0.53138 0.60874 1.00000
  Si36 Si 0.45883 0.46862 0.39126 1.00000
  Si37 Si 0.46991 0.89880 0.84719 1.00000
  Si38 Si 0.96991 0.10120 0.15281 1.00000
  Si39 Si 0.96991 0.60120 0.34719 1.00000
  Si40 Si 0.46991 0.39880 0.65281 1.00000
  N1 N 0.47921 0.75403 0.86812 1.00000
  N2 N 0.97921 0.24597 0.13188 1.00000
  N3 N 0.97921 0.74597 0.36812 1.00000
  N4 N 0.47921 0.25403 0.63188 1.00000
  N5 N 0.98251 0.71496 0.79986 1.00000
  N6 N 0.48251 0.28504 0.20014 1.00000
  N7 N 0.48251 0.78504 0.29986 1.00000
  N8 N 0.98251 0.21496 0.70014 1.00000
  N9 N 0.29927 0.99436 0.03459 1.00000
  N10 N 0.79927 0.00564 0.96541 1.00000
  N11 N 0.79927 0.50564 0.53459 1.00000
  N12 N 0.29927 0.49436 0.46541 1.00000
  N13 N 0.48490 0.39934 0.10186 1.00000
  N14 N 0.98490 0.60066 0.89814 1.00000
  N15 N 0.98490 0.10066 0.60186 1.00000
  N16 N 0.48490 0.89934 0.39814 1.00000
  N17 N 0.80353 0.93708 0.83538 1.00000
  N18 N 0.30353 0.06292 0.16462 1.00000
  N19 N 0.30353 0.56292 0.33538 1.00000
  N20 N 0.80353 0.43708 0.66462 1.00000
  N21 N 0.79558 0.36604 0.79345 1.00000
  N22 N 0.29558 0.63396 0.20655 1.00000
  N23 N 0.29558 0.13396 0.29345 1.00000
  N24 N 0.79558 0.86604 0.70655 1.00000
  N25 N 0.29233 0.34904 0.85965 1.00000
  N26 N 0.79233 0.65096 0.14035 1.00000
  N27 N 0.79233 0.15096 0.35965 1.00000
  N28 N 0.29233 0.84904 0.64035 1.00000
  N29 N 0.48374 0.06347 0.67873 1.00000
  N30 N 0.98374 0.93653 0.32127 1.00000
  N31 N 0.98374 0.43653 0.17873 1.00000
  N32 N 0.48374 0.56347 0.82127 1.00000
  N33 N 0.78714 0.55337 0.02019 1.00000
  N34 N 0.28714 0.44663 0.97981 1.00000
  N35 N 0.28714 0.94663 0.52019 1.00000
  N36 N 0.78714 0.05337 0.47981 1.00000
  N37 N 0.78912 0.37863 0.92416 1.00000
  N38 N 0.28912 0.62137 0.07584 1.00000
  N39 N 0.28912 0.12137 0.42416 1.00000
  N40 N 0.78912 0.87863 0.57584 1.00000
  N41 N 0.30245 0.98666 0.90036 1.00000
  N42 N 0.80245 0.01334 0.09964 1.00000
  N43 N 0.80245 0.51334 0.40036 1.00000
  N44 N 0.30245 0.48666 0.59964 1.00000
  N45 N 0.42163 0.83641 0.13549 1.00000
  N46 N 0.92163 0.16359 0.86451 1.00000
  N47 N 0.92163 0.66359 0.63549 1.00000
  N48 N 0.42163 0.33641 0.36451 1.00000
  N49 N 0.92788 0.79850 0.03523 1.00000
  N50 N 0.42788 0.20150 0.96477 1.00000
  N51 N 0.42788 0.70150 0.53523 1.00000
  N52 N 0.92788 0.29850 0.46477 1.00000
  N53 N 0.30326 0.90499 0.77240 1.00000
  N54 N 0.80326 0.09501 0.22760 1.00000
  N55 N 0.80326 0.59501 0.27240 1.00000
  N56 N 0.30326 0.40499 0.72760 1.00000
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