Np(FeP3)5
Alexandria ALEXAlex-ID: agm022751606 · Space group: R-3 (#148)
Basic Information
Formula
Np(FeP3)5
Alex-ID
agm022751606
Elements
3
Sites
84
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,164.60
ų
Cell a
12.8564
Å
Cell b
12.8564
Å
Cell c
12.8564
Å
α angle
50.47
°
β angle
50.47
°
γ angle
50.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np(FeP3)5
Np
4.00 · 4.8%
Fe
20.00 · 23.8%
P
60.00 · 71.4%
Energy & Stability
Energy above hull
0.0128
eV/atom
Formation energy
-0.5278
eV/atom
Corrected total energy
-589.9423
eV
Raw total energy
-589.9423
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
61.3025
Total magnetisation
8.4011
μB
Additional Information
Prototype ID
AB5C15_6_spg148
Decomposition
FeP4 FeP2 Np(FeP3)4
Computed at
2024-12-23 09:58:23
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: agm022751606).
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 agm022751606
data_agm022751606
_cell_length_a 12.85643
_cell_length_b 12.85643
_cell_length_c 12.85643
_cell_angle_alpha 50.46950
_cell_angle_beta 50.46950
_cell_angle_gamma 50.46950
_cell_volume 1164.59941
_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
Np1 Np 0.20119 0.20119 0.20119 1.00000
Np2 Np 0.39964 0.39964 0.39964 1.00000
Np3 Np 0.60036 0.60036 0.60036 1.00000
Np4 Np 0.79881 0.79881 0.79881 1.00000
Fe1 Fe 0.10118 0.10118 0.10118 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Fe3 Fe 0.50000 0.00000 0.00000 1.00000
Fe4 Fe 0.29988 0.29988 0.29988 1.00000
Fe5 Fe 0.20221 0.69682 0.20221 1.00000
Fe6 Fe 0.69682 0.20221 0.20221 1.00000
Fe7 Fe 0.60001 0.60014 0.10002 1.00000
Fe8 Fe 0.50000 0.50000 0.50000 1.00000
Fe9 Fe 0.39986 0.89998 0.39999 1.00000
Fe10 Fe 0.89998 0.39999 0.39986 1.00000
Fe11 Fe 0.79779 0.79779 0.30318 1.00000
Fe12 Fe 0.70012 0.70012 0.70012 1.00000
Fe13 Fe 0.60014 0.10002 0.60001 1.00000
Fe14 Fe 0.10002 0.60001 0.60014 1.00000
Fe15 Fe 0.00000 0.00000 0.50000 1.00000
Fe16 Fe 0.89882 0.89882 0.89882 1.00000
Fe17 Fe 0.79779 0.30318 0.79779 1.00000
Fe18 Fe 0.30318 0.79779 0.79779 1.00000
Fe19 Fe 0.20221 0.20221 0.69682 1.00000
Fe20 Fe 0.39999 0.39986 0.89998 1.00000
P1 P 0.15905 0.51441 0.00826 1.00000
P2 P 0.45409 0.24978 0.09877 1.00000
P3 P 0.69680 0.18586 0.03914 1.00000
P4 P 0.34846 0.50017 0.15064 1.00000
P5 P 0.59133 0.43966 0.08982 1.00000
P6 P 0.90214 0.24483 0.04889 1.00000
P7 P 0.36054 0.71002 0.20879 1.00000
P8 P 0.64958 0.45114 0.29963 1.00000
P9 P 0.30020 0.95107 0.14892 1.00000
P10 P 0.60909 0.76035 0.10967 1.00000
P11 P 0.89033 0.39091 0.23965 1.00000
P12 P 0.85108 0.69980 0.04893 1.00000
P13 P 0.54886 0.70037 0.35042 1.00000
P14 P 0.51441 0.00826 0.15905 1.00000
P15 P 0.79121 0.63946 0.28998 1.00000
P16 P 0.09877 0.45409 0.24978 1.00000
P17 P 0.75517 0.95111 0.09786 1.00000
P18 P 0.56034 0.91018 0.40867 1.00000
P19 P 0.03914 0.69680 0.18586 1.00000
P20 P 0.84936 0.65154 0.49983 1.00000
P21 P 0.50017 0.15064 0.34846 1.00000
P22 P 0.81414 0.96086 0.30320 1.00000
P23 P 0.08982 0.59133 0.43966 1.00000
P24 P 0.04889 0.90214 0.24483 1.00000
P25 P 0.75022 0.90123 0.54591 1.00000
P26 P 0.71002 0.20879 0.36054 1.00000
P27 P 0.99174 0.84095 0.48559 1.00000
P28 P 0.29963 0.64958 0.45114 1.00000
P29 P 0.95107 0.14892 0.30020 1.00000
P30 P 0.76035 0.10967 0.60909 1.00000
P31 P 0.23965 0.89033 0.39091 1.00000
P32 P 0.04893 0.85108 0.69980 1.00000
P33 P 0.70037 0.35042 0.54886 1.00000
P34 P 0.00826 0.15905 0.51441 1.00000
P35 P 0.28998 0.79121 0.63946 1.00000
P36 P 0.24978 0.09877 0.45409 1.00000
P37 P 0.95111 0.09786 0.75517 1.00000
P38 P 0.91018 0.40867 0.56034 1.00000
P39 P 0.18586 0.03914 0.69680 1.00000
P40 P 0.49983 0.84936 0.65154 1.00000
P41 P 0.15064 0.34846 0.50017 1.00000
P42 P 0.96086 0.30320 0.81414 1.00000
P43 P 0.43966 0.08982 0.59133 1.00000
P44 P 0.24483 0.04889 0.90214 1.00000
P45 P 0.90123 0.54591 0.75022 1.00000
P46 P 0.20879 0.36054 0.71002 1.00000
P47 P 0.48559 0.99174 0.84095 1.00000
P48 P 0.45114 0.29963 0.64958 1.00000
P49 P 0.14892 0.30020 0.95107 1.00000
P50 P 0.10967 0.60909 0.76035 1.00000
P51 P 0.39091 0.23965 0.89033 1.00000
P52 P 0.69980 0.04893 0.85108 1.00000
P53 P 0.35042 0.54886 0.70037 1.00000
P54 P 0.63946 0.28998 0.79121 1.00000
P55 P 0.09786 0.75517 0.95111 1.00000
P56 P 0.40867 0.56034 0.91018 1.00000
P57 P 0.65154 0.49983 0.84936 1.00000
P58 P 0.30320 0.81414 0.96086 1.00000
P59 P 0.54591 0.75022 0.90123 1.00000
P60 P 0.84095 0.48559 0.99174 1.00000
