KNdP2S7
Alexandria ALEXAlex-ID: agm022012838 · Space group: P2_1/c (#14)
Basic Information
Formula
KNdP2S7
Alex-ID
agm022012838
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,144.92
ų
Cell a
9.1259
Å
Cell b
12.6622
Å
Cell c
9.9081
Å
α angle
90.00
°
β angle
90.28
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNdP2S7
K
4.00 · 9.1%
Nd
4.00 · 9.1%
P
8.00 · 18.2%
S
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3330
eV/atom
Corrected total energy
-240.9805
eV
Raw total energy
-222.4036
eV
Electronic Structure
Indirect band gap
2.6321
eV
Direct band gap
2.6946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D7_88_spg14
Decomposition
KNdP2S7
Computed at
2025-01-29 06:03:39
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: agm022012838).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm022012838
data_agm022012838
_cell_length_a 9.12595
_cell_length_b 12.66220
_cell_length_c 9.90815
_cell_angle_alpha 90.00000
_cell_angle_beta 90.28388
_cell_angle_gamma 90.00000
_cell_volume 1144.91708
_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 0.63231 0.31081 0.10303 1.00000
K2 K 0.86769 0.81081 0.89697 1.00000
K3 K 0.36769 0.68919 0.89697 1.00000
K4 K 0.13231 0.18919 0.10303 1.00000
Nd1 Nd 0.60830 0.64270 0.36125 1.00000
Nd2 Nd 0.89170 0.14270 0.63875 1.00000
Nd3 Nd 0.39170 0.35730 0.63875 1.00000
Nd4 Nd 0.10830 0.85730 0.36125 1.00000
P1 P 0.97878 0.60507 0.22838 1.00000
P2 P 0.47878 0.89493 0.22838 1.00000
P3 P 0.69644 0.53350 0.68568 1.00000
P4 P 0.80356 0.03350 0.31432 1.00000
P5 P 0.19644 0.96650 0.68568 1.00000
P6 P 0.30356 0.46650 0.31432 1.00000
P7 P 0.02122 0.39493 0.77162 1.00000
P8 P 0.52122 0.10507 0.77162 1.00000
S1 S 0.10991 0.70987 0.13255 1.00000
S2 S 0.82269 0.94238 0.48313 1.00000
S3 S 0.29116 0.94114 0.13747 1.00000
S4 S 0.32269 0.55762 0.48313 1.00000
S5 S 0.67731 0.44238 0.51687 1.00000
S6 S 0.42942 0.83079 0.41202 1.00000
S7 S 0.14873 0.81147 0.65221 1.00000
S8 S 0.17731 0.05762 0.51687 1.00000
S9 S 0.08025 0.45286 0.25082 1.00000
S10 S 0.58025 0.04714 0.25082 1.00000
S11 S 0.85127 0.18853 0.34779 1.00000
S12 S 0.39009 0.20987 0.86745 1.00000
S13 S 0.20884 0.44114 0.86253 1.00000
S14 S 0.89009 0.29013 0.86745 1.00000
S15 S 0.79116 0.55886 0.13747 1.00000
S16 S 0.43282 0.52668 0.16780 1.00000
S17 S 0.92942 0.66921 0.41202 1.00000
S18 S 0.70884 0.05886 0.86253 1.00000
S19 S 0.93282 0.97332 0.16780 1.00000
S20 S 0.41975 0.95286 0.74918 1.00000
S21 S 0.07058 0.33079 0.58798 1.00000
S22 S 0.64873 0.68853 0.65221 1.00000
S23 S 0.35127 0.31147 0.34779 1.00000
S24 S 0.60991 0.79013 0.13255 1.00000
S25 S 0.06718 0.02668 0.83220 1.00000
S26 S 0.56718 0.47332 0.83220 1.00000
S27 S 0.91975 0.54714 0.74918 1.00000
S28 S 0.57058 0.16921 0.58798 1.00000
