KSm6NiI10
Alexandria ALEXAlex-ID: agm022694042 · Space group: Pnma (#62)
Basic Information
Formula
KSm6NiI10
Alex-ID
agm022694042
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,889.02
ų
Cell a
13.2274
Å
Cell b
14.1898
Å
Cell c
15.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSm6NiI10
K
4.00 · 5.6%
Sm
24.00 · 33.3%
Ni
4.00 · 5.6%
I
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-288.6180
eV
Raw total energy
-288.6180
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
25.3311
Total magnetisation
0.0005
μB
Additional Information
Prototype ID
ABC6D10_2_spg62
Decomposition
Sm6NiI10 Sm4NiI5 KI Sm
Computed at
2024-12-07 16:52:10.421984
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: agm022694042).
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 agm022694042
data_agm022694042
_cell_length_a 13.22742
_cell_length_b 14.18979
_cell_length_c 15.39216
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2889.02122
_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 0.25000 0.48386 0.94294 1.00000
K2 K 0.75000 0.51614 0.05706 1.00000
K3 K 0.75000 0.98386 0.55706 1.00000
K4 K 0.25000 0.01614 0.44294 1.00000
Sm1 Sm 0.25000 0.38826 0.51481 1.00000
Sm2 Sm 0.75000 0.61174 0.48519 1.00000
Sm3 Sm 0.75000 0.88826 0.98519 1.00000
Sm4 Sm 0.25000 0.11174 0.01481 1.00000
Sm5 Sm 0.25000 0.88683 0.72932 1.00000
Sm6 Sm 0.75000 0.11317 0.27068 1.00000
Sm7 Sm 0.75000 0.38683 0.77068 1.00000
Sm8 Sm 0.25000 0.61317 0.22932 1.00000
Sm9 Sm 0.60483 0.38803 0.55290 1.00000
Sm10 Sm 0.39517 0.61197 0.44710 1.00000
Sm11 Sm 0.39517 0.88803 0.94710 1.00000
Sm12 Sm 0.10483 0.61197 0.44710 1.00000
Sm13 Sm 0.60483 0.11197 0.05290 1.00000
Sm14 Sm 0.89517 0.38803 0.55290 1.00000
Sm15 Sm 0.89517 0.11197 0.05290 1.00000
Sm16 Sm 0.10483 0.88803 0.94710 1.00000
Sm17 Sm 0.10684 0.11245 0.80033 1.00000
Sm18 Sm 0.89316 0.88755 0.19967 1.00000
Sm19 Sm 0.89316 0.61245 0.69967 1.00000
Sm20 Sm 0.60684 0.88755 0.19967 1.00000
Sm21 Sm 0.10684 0.38755 0.30033 1.00000
Sm22 Sm 0.39316 0.11245 0.80033 1.00000
Sm23 Sm 0.39316 0.38755 0.30033 1.00000
Sm24 Sm 0.60684 0.61245 0.69967 1.00000
Ni1 Ni 0.25000 0.99995 0.87247 1.00000
Ni2 Ni 0.75000 0.00005 0.12753 1.00000
Ni3 Ni 0.75000 0.49995 0.62753 1.00000
Ni4 Ni 0.25000 0.50005 0.37247 1.00000
I1 I 0.07390 0.25200 0.96171 1.00000
I2 I 0.92610 0.74800 0.03829 1.00000
I3 I 0.92610 0.75200 0.53829 1.00000
I4 I 0.57390 0.74800 0.03829 1.00000
I5 I 0.07390 0.24800 0.46171 1.00000
I6 I 0.42610 0.25200 0.96171 1.00000
I7 I 0.42610 0.24800 0.46171 1.00000
I8 I 0.57390 0.75200 0.53829 1.00000
I9 I 0.08892 0.50067 0.63193 1.00000
I10 I 0.91108 0.49933 0.36807 1.00000
I11 I 0.91108 0.00067 0.86807 1.00000
I12 I 0.58892 0.49933 0.36807 1.00000
I13 I 0.08892 0.99933 0.13193 1.00000
I14 I 0.41108 0.50067 0.63193 1.00000
I15 I 0.41108 0.99933 0.13193 1.00000
I16 I 0.58892 0.00067 0.86807 1.00000
I17 I 0.25000 0.76289 0.53893 1.00000
I18 I 0.75000 0.23711 0.46107 1.00000
I19 I 0.75000 0.26289 0.96107 1.00000
I20 I 0.25000 0.73711 0.03893 1.00000
I21 I 0.25000 0.26465 0.71113 1.00000
I22 I 0.75000 0.73535 0.28887 1.00000
I23 I 0.75000 0.76465 0.78887 1.00000
I24 I 0.25000 0.23535 0.21113 1.00000
I25 I 0.58335 0.23940 0.70780 1.00000
I26 I 0.41665 0.76060 0.29220 1.00000
I27 I 0.41665 0.73940 0.79220 1.00000
I28 I 0.08335 0.76060 0.29220 1.00000
I29 I 0.58335 0.26060 0.20780 1.00000
I30 I 0.91665 0.23940 0.70780 1.00000
I31 I 0.91665 0.26060 0.20780 1.00000
I32 I 0.08335 0.73940 0.79220 1.00000
I33 I 0.08056 0.99858 0.62502 1.00000
I34 I 0.91944 0.00142 0.37498 1.00000
I35 I 0.91944 0.49858 0.87498 1.00000
I36 I 0.58056 0.00142 0.37498 1.00000
I37 I 0.08056 0.50142 0.12502 1.00000
I38 I 0.41944 0.99858 0.62502 1.00000
I39 I 0.41944 0.50142 0.12502 1.00000
I40 I 0.58056 0.49858 0.87498 1.00000
