KNd(AlS2)4
Alexandria ALEXAlex-ID: agm061496534 · Space group: Fddd (#70)
Basic Information
Formula
KNd(AlS2)4
Alex-ID
agm061496534
Elements
4
Sites
56
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,325.47
ų
Cell a
14.7111
Å
Cell b
12.1913
Å
Cell c
11.9526
Å
α angle
75.07
°
β angle
53.20
°
γ angle
51.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNd(AlS2)4
K
4.00 · 7.1%
Nd
4.00 · 7.1%
Al
16.00 · 28.6%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7269
eV/atom
Corrected total energy
-312.2109
eV
Raw total energy
-290.9802
eV
Electronic Structure
Indirect band gap
2.5843
eV
Direct band gap
2.5843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D8_22_spg70
Decomposition
KNd(AlS2)4
Computed at
2025-02-04 07:16:41
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: agm061496534).
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 agm061496534
data_agm061496534
_cell_length_a 14.71114
_cell_length_b 12.19133
_cell_length_c 11.95258
_cell_angle_alpha 75.07206
_cell_angle_beta 53.20136
_cell_angle_gamma 51.72658
_cell_volume 1325.47374
_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 0.49645 0.49645 0.00355 1.00000
K2 K 0.75355 0.75355 0.24645 1.00000
K3 K 0.00355 0.00355 0.49645 1.00000
K4 K 0.24645 0.24645 0.75355 1.00000
Nd1 Nd 0.75000 0.75000 0.75000 1.00000
Nd2 Nd 0.50000 0.50000 0.50000 1.00000
Nd3 Nd 0.25000 0.25000 0.25000 1.00000
Nd4 Nd 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.49335 0.76124 0.23237 1.00000
Al2 Al 0.76124 0.49335 0.51304 1.00000
Al3 Al 0.25918 0.98401 0.59666 1.00000
Al4 Al 0.23237 0.51304 0.49335 1.00000
Al5 Al 0.99082 0.26599 0.65334 1.00000
Al6 Al 0.51304 0.23237 0.76124 1.00000
Al7 Al 0.08985 0.65334 0.26599 1.00000
Al8 Al 0.16015 0.59666 0.98401 1.00000
Al9 Al 0.59666 0.16015 0.25918 1.00000
Al10 Al 0.75665 0.48876 0.01763 1.00000
Al11 Al 0.65334 0.08985 0.99082 1.00000
Al12 Al 0.73696 0.01763 0.48876 1.00000
Al13 Al 0.98401 0.25918 0.16015 1.00000
Al14 Al 0.01763 0.73696 0.75665 1.00000
Al15 Al 0.48876 0.75665 0.73696 1.00000
Al16 Al 0.26599 0.99082 0.08985 1.00000
S1 S 0.45874 0.77839 0.44247 1.00000
S2 S 0.54591 0.54213 0.69562 1.00000
S3 S 0.52972 0.05824 0.21563 1.00000
S4 S 0.54213 0.54591 0.21634 1.00000
S5 S 0.19176 0.72028 0.05359 1.00000
S6 S 0.30011 0.97121 0.25844 1.00000
S7 S 0.32040 0.44247 0.77839 1.00000
S8 S 0.72028 0.19176 0.03437 1.00000
S9 S 0.97121 0.30011 0.47024 1.00000
S10 S 0.03366 0.55438 0.70787 1.00000
S11 S 0.70787 0.70409 0.03366 1.00000
S12 S 0.47161 0.79126 0.92960 1.00000
S13 S 0.99156 0.77976 0.94989 1.00000
S14 S 0.25844 0.47024 0.30011 1.00000
S15 S 0.19641 0.21563 0.05824 1.00000
S16 S 0.21634 0.69562 0.54213 1.00000
S17 S 0.92960 0.80753 0.47161 1.00000
S18 S 0.27879 0.94989 0.77976 1.00000
S19 S 0.79126 0.47161 0.80753 1.00000
S20 S 0.77839 0.45874 0.32040 1.00000
S21 S 0.69562 0.21634 0.54591 1.00000
S22 S 0.70409 0.70787 0.55438 1.00000
S23 S 0.44247 0.32040 0.45874 1.00000
S24 S 0.77976 0.99156 0.27879 1.00000
S25 S 0.94989 0.27879 0.99156 1.00000
S26 S 0.05359 0.03437 0.19176 1.00000
S27 S 0.55438 0.03366 0.70409 1.00000
S28 S 0.21563 0.19641 0.52972 1.00000
S29 S 0.80753 0.92960 0.79126 1.00000
S30 S 0.05824 0.52972 0.19641 1.00000
S31 S 0.47024 0.25844 0.97121 1.00000
S32 S 0.03437 0.05359 0.72028 1.00000
