K2Si4NiO10
Alexandria ALEXAlex-ID: agm020072170 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
K2Si4NiO10
Alex-ID
agm020072170
Elements
4
Sites
68
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,059.26
ų
Cell a
7.2019
Å
Cell b
10.2449
Å
Cell c
14.3565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Si4NiO10
K
8.00 · 11.8%
Si
16.00 · 23.5%
Ni
4.00 · 5.9%
O
40.00 · 58.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8235
eV/atom
Corrected total energy
-509.0491
eV
Raw total energy
-472.3015
eV
Electronic Structure
Indirect band gap
3.9928
eV
Direct band gap
4.0169
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0715
μB
Additional Information
Prototype ID
AB2C4D10_12_spg19
Decomposition
K2Si4NiO10
Computed at
2024-10-01 03:54:38.133402
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: agm020072170).
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 agm020072170
data_agm020072170
_cell_length_a 7.20193
_cell_length_b 10.24487
_cell_length_c 14.35647
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1059.26073
_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 0.22351 0.41237 0.12398 1.00000
K2 K 0.72351 0.08763 0.87602 1.00000
K3 K 0.27649 0.58763 0.62398 1.00000
K4 K 0.77649 0.91237 0.37602 1.00000
K5 K 0.96054 0.68828 0.90221 1.00000
K6 K 0.46054 0.81172 0.09779 1.00000
K7 K 0.03946 0.18828 0.59779 1.00000
K8 K 0.53946 0.31172 0.40221 1.00000
Si1 Si 0.26858 0.94506 0.39417 1.00000
Si2 Si 0.76858 0.55494 0.60583 1.00000
Si3 Si 0.25257 0.33883 0.81942 1.00000
Si4 Si 0.54217 0.51229 0.92583 1.00000
Si5 Si 0.16104 0.90007 0.72077 1.00000
Si6 Si 0.45783 0.01229 0.57417 1.00000
Si7 Si 0.83896 0.40007 0.77923 1.00000
Si8 Si 0.66104 0.59993 0.27923 1.00000
Si9 Si 0.24743 0.66117 0.31942 1.00000
Si10 Si 0.04217 0.98771 0.07417 1.00000
Si11 Si 0.75257 0.16117 0.18058 1.00000
Si12 Si 0.33896 0.09993 0.22077 1.00000
Si13 Si 0.74743 0.83883 0.68058 1.00000
Si14 Si 0.95783 0.48771 0.42583 1.00000
Si15 Si 0.23142 0.05494 0.89417 1.00000
Si16 Si 0.73142 0.44506 0.10583 1.00000
Ni1 Ni 0.46618 0.79558 0.85160 1.00000
Ni2 Ni 0.03382 0.20442 0.35160 1.00000
Ni3 Ni 0.53382 0.29558 0.64840 1.00000
Ni4 Ni 0.96618 0.70442 0.14840 1.00000
O1 O 0.92393 0.57383 0.52184 1.00000
O2 O 0.78479 0.51612 0.35422 1.00000
O3 O 0.10425 0.00565 0.80373 1.00000
O4 O 0.52805 0.13991 0.16401 1.00000
O5 O 0.69952 0.84272 0.78966 1.00000
O6 O 0.03043 0.83432 0.05214 1.00000
O7 O 0.30048 0.34272 0.71034 1.00000
O8 O 0.23679 0.22695 0.26139 1.00000
O9 O 0.18534 0.79910 0.37025 1.00000
O10 O 0.89575 0.50565 0.69627 1.00000
O11 O 0.65194 0.95736 0.61933 1.00000
O12 O 0.07607 0.07383 0.97816 1.00000
O13 O 0.47195 0.63991 0.33599 1.00000
O14 O 0.84806 0.04264 0.11933 1.00000
O15 O 0.60278 0.45666 0.58010 1.00000
O16 O 0.96957 0.33432 0.44786 1.00000
O17 O 0.39575 0.99435 0.30373 1.00000
O18 O 0.81466 0.29910 0.12975 1.00000
O19 O 0.26321 0.77305 0.76139 1.00000
O20 O 0.68534 0.70090 0.62975 1.00000
O21 O 0.89722 0.54334 0.08010 1.00000
O22 O 0.60425 0.49435 0.19627 1.00000
O23 O 0.02805 0.36009 0.83599 1.00000
O24 O 0.71521 0.48388 0.85422 1.00000
O25 O 0.19952 0.65728 0.21034 1.00000
O26 O 0.21521 0.01612 0.14578 1.00000
O27 O 0.57607 0.42617 0.02184 1.00000
O28 O 0.39722 0.95666 0.91990 1.00000
O29 O 0.28479 0.98388 0.64578 1.00000
O30 O 0.46957 0.16568 0.55214 1.00000
O31 O 0.10278 0.04334 0.41990 1.00000
O32 O 0.31466 0.20090 0.87025 1.00000
O33 O 0.53043 0.66568 0.94786 1.00000
O34 O 0.97195 0.86009 0.66401 1.00000
O35 O 0.15194 0.54264 0.38067 1.00000
O36 O 0.76321 0.72695 0.23861 1.00000
O37 O 0.80048 0.15728 0.28966 1.00000
O38 O 0.73679 0.27305 0.73861 1.00000
O39 O 0.34806 0.45736 0.88067 1.00000
O40 O 0.42393 0.92617 0.47816 1.00000
