K3Nd5(PSe4)6
Alexandria ALEXAlex-ID: agm017189920 · Space group: Cc (#9)
Basic Information
Formula
K3Nd5(PSe4)6
Alex-ID
agm017189920
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,599.49
ų
Cell a
11.0090
Å
Cell b
11.0090
Å
Cell c
22.2247
Å
α angle
81.13
°
β angle
98.87
°
γ angle
99.84
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Nd5(PSe4)6
K
6.00 · 7.9%
Nd
10.00 · 13.2%
P
12.00 · 15.8%
Se
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0113
eV/atom
Formation energy
-0.8810
eV/atom
Corrected total energy
-353.7594
eV
Raw total energy
-353.7594
eV
Electronic Structure
Indirect band gap
1.4997
eV
Direct band gap
1.5307
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
NdPSe4 K3Nd3(PSe4)4
Computed at
2025-03-07 09:03:07
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: agm017189920).
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 agm017189920
data_agm017189920
_cell_length_a 11.00897
_cell_length_b 11.00897
_cell_length_c 22.22469
_cell_angle_alpha 81.13162
_cell_angle_beta 98.86838
_cell_angle_gamma 99.84365
_cell_volume 2599.49429
_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 0.47392 0.83137 0.22069 1.00000
K2 K 0.83263 0.47545 0.27166 1.00000
K3 K 0.52455 0.16737 0.77166 1.00000
K4 K 0.16863 0.52608 0.72069 1.00000
K5 K 0.43873 0.96269 0.44376 1.00000
K6 K 0.03731 0.56127 0.94376 1.00000
Nd1 Nd 0.05254 0.05553 0.24997 1.00000
Nd2 Nd 0.94447 0.94746 0.74997 1.00000
Nd3 Nd 0.48073 0.28701 0.07269 1.00000
Nd4 Nd 0.28973 0.48236 0.43069 1.00000
Nd5 Nd 0.51764 0.71027 0.93069 1.00000
Nd6 Nd 0.71299 0.51927 0.57269 1.00000
Nd7 Nd 0.82736 0.93006 0.06760 1.00000
Nd8 Nd 0.92972 0.83022 0.43565 1.00000
Nd9 Nd 0.16978 0.07028 0.93565 1.00000
Nd10 Nd 0.06994 0.17264 0.56760 1.00000
P1 P 0.60547 0.66598 0.40909 1.00000
P2 P 0.66129 0.60652 0.09288 1.00000
P3 P 0.39348 0.33871 0.59288 1.00000
P4 P 0.33402 0.39453 0.90909 1.00000
P5 P 0.73990 0.14320 0.16628 1.00000
P6 P 0.14318 0.73851 0.33490 1.00000
P7 P 0.26149 0.85682 0.83490 1.00000
P8 P 0.85680 0.26010 0.66628 1.00000
P9 P 0.17096 0.07975 0.10275 1.00000
P10 P 0.08234 0.17294 0.39913 1.00000
P11 P 0.82706 0.91766 0.89913 1.00000
P12 P 0.92025 0.82904 0.60275 1.00000
Se1 Se 0.78411 0.95092 0.19821 1.00000
Se2 Se 0.95235 0.78681 0.30438 1.00000
Se3 Se 0.21319 0.04765 0.80438 1.00000
Se4 Se 0.04908 0.21589 0.69821 1.00000
Se5 Se 0.56102 0.77190 0.06427 1.00000
Se6 Se 0.77077 0.56650 0.43762 1.00000
Se7 Se 0.43350 0.22923 0.93762 1.00000
Se8 Se 0.22810 0.43898 0.56427 1.00000
Se9 Se 0.46869 0.57425 0.34111 1.00000
Se10 Se 0.56366 0.47261 0.16028 1.00000
Se11 Se 0.52739 0.43634 0.66028 1.00000
Se12 Se 0.42575 0.53131 0.84111 1.00000
Se13 Se 0.51595 0.67100 0.49304 1.00000
Se14 Se 0.66877 0.51550 0.00997 1.00000
Se15 Se 0.48450 0.33123 0.50997 1.00000
Se16 Se 0.32900 0.48405 0.99304 1.00000
Se17 Se 0.56586 0.15852 0.20097 1.00000
Se18 Se 0.15537 0.56248 0.30213 1.00000
Se19 Se 0.43752 0.84463 0.80213 1.00000
Se20 Se 0.84148 0.43414 0.70097 1.00000
Se21 Se 0.69445 0.15803 0.06297 1.00000
Se22 Se 0.16436 0.70201 0.43861 1.00000
Se23 Se 0.29799 0.83564 0.93861 1.00000
Se24 Se 0.84197 0.30555 0.56297 1.00000
Se25 Se 0.25187 0.21454 0.16727 1.00000
Se26 Se 0.21911 0.25051 0.33533 1.00000
Se27 Se 0.74949 0.78089 0.83533 1.00000
Se28 Se 0.78546 0.74813 0.66727 1.00000
Se29 Se 0.67256 0.85840 0.37015 1.00000
Se30 Se 0.85137 0.67481 0.13306 1.00000
Se31 Se 0.32519 0.14863 0.63306 1.00000
Se32 Se 0.14160 0.32744 0.87015 1.00000
Se33 Se 0.27195 0.91066 0.30666 1.00000
Se34 Se 0.91377 0.27056 0.18924 1.00000
Se35 Se 0.72944 0.08623 0.68924 1.00000
Se36 Se 0.08934 0.72805 0.80666 1.00000
Se37 Se 0.32379 0.02610 0.06263 1.00000
Se38 Se 0.02995 0.32499 0.43994 1.00000
Se39 Se 0.67501 0.97005 0.93994 1.00000
Se40 Se 0.97390 0.67621 0.56263 1.00000
Se41 Se 0.90763 0.07652 0.35270 1.00000
Se42 Se 0.07328 0.90564 0.14933 1.00000
Se43 Se 0.09436 0.92672 0.64933 1.00000
Se44 Se 0.92348 0.09237 0.85270 1.00000
Se45 Se 0.15953 0.03503 0.47419 1.00000
Se46 Se 0.03399 0.15930 0.02865 1.00000
Se47 Se 0.84070 0.96601 0.52865 1.00000
Se48 Se 0.96497 0.84047 0.97419 1.00000
