Sr4Mg3Np4FeO15
Alexandria ALEXAlex-ID: agm010997367 · Space group: P6_3mc (#186)
Basic Information
Formula
Sr4Mg3Np4FeO15
Alex-ID
agm010997367
Elements
5
Sites
54
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
780.36
ų
Cell a
11.5983
Å
Cell b
11.5983
Å
Cell c
6.6984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4Mg3Np4FeO15
Sr
8.00 · 14.8%
Mg
6.00 · 11.1%
Np
8.00 · 14.8%
Fe
2.00 · 3.7%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.2641
eV/atom
Formation energy
-2.9439
eV/atom
Corrected total energy
-451.2519
eV
Raw total energy
-424.7172
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
67.6336
Total magnetisation
37.9755
μB
Additional Information
Prototype ID
AB3C4D4E15_0_spg186
Decomposition
Sr2NpO4 MgO NpO2 Fe
Computed at
2024-06-24 11:33:20.183219
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: agm010997367).
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 agm010997367
data_agm010997367
_cell_length_a 11.59833
_cell_length_b 11.59833
_cell_length_c 6.69842
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 780.35881
_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
Sr1 Sr 0.35931 0.17966 0.32604 1.00000
Sr2 Sr 0.17966 0.82034 0.82604 1.00000
Sr3 Sr 0.17966 0.35931 0.82604 1.00000
Sr4 Sr 0.82034 0.64069 0.32604 1.00000
Sr5 Sr 0.64069 0.82034 0.82604 1.00000
Sr6 Sr 0.82034 0.17966 0.32604 1.00000
Sr7 Sr 0.33333 0.66667 0.15546 1.00000
Sr8 Sr 0.66667 0.33333 0.65546 1.00000
Mg1 Mg 0.65703 0.82851 0.32771 1.00000
Mg2 Mg 0.82851 0.17149 0.82771 1.00000
Mg3 Mg 0.82851 0.65703 0.82771 1.00000
Mg4 Mg 0.17149 0.34297 0.32771 1.00000
Mg5 Mg 0.17149 0.82851 0.32771 1.00000
Mg6 Mg 0.34297 0.17149 0.82771 1.00000
Np1 Np 0.00000 0.00000 0.15163 1.00000
Np2 Np 0.52110 0.04220 0.99652 1.00000
Np3 Np 0.47890 0.52110 0.49652 1.00000
Np4 Np 0.52110 0.47890 0.99652 1.00000
Np5 Np 0.95780 0.47890 0.99652 1.00000
Np6 Np 0.00000 0.00000 0.65163 1.00000
Np7 Np 0.04220 0.52110 0.49652 1.00000
Np8 Np 0.47890 0.95780 0.49652 1.00000
Fe1 Fe 0.33333 0.66667 0.68289 1.00000
Fe2 Fe 0.66667 0.33333 0.18289 1.00000
O1 O 0.83021 0.91511 0.45315 1.00000
O2 O 0.91511 0.08489 0.95315 1.00000
O3 O 0.91511 0.83021 0.95315 1.00000
O4 O 0.08489 0.16979 0.45315 1.00000
O5 O 0.08489 0.91511 0.45315 1.00000
O6 O 0.16979 0.08489 0.95315 1.00000
O7 O 0.61277 0.95187 0.19502 1.00000
O8 O 0.33910 0.38723 0.19502 1.00000
O9 O 0.04813 0.66090 0.19502 1.00000
O10 O 0.95187 0.33910 0.69502 1.00000
O11 O 0.38723 0.04813 0.69502 1.00000
O12 O 0.66090 0.61277 0.69502 1.00000
O13 O 0.61277 0.66090 0.19502 1.00000
O14 O 0.66090 0.04813 0.69502 1.00000
O15 O 0.95187 0.61277 0.69502 1.00000
O16 O 0.04813 0.38723 0.19502 1.00000
O17 O 0.33910 0.95187 0.19502 1.00000
O18 O 0.38723 0.33910 0.69502 1.00000
O19 O 0.50155 0.75078 0.50402 1.00000
O20 O 0.75078 0.24922 0.00402 1.00000
O21 O 0.75078 0.50155 0.00402 1.00000
O22 O 0.24922 0.49845 0.50402 1.00000
O23 O 0.24922 0.75078 0.50402 1.00000
O24 O 0.49845 0.24922 0.00402 1.00000
O25 O 0.83499 0.41749 0.35821 1.00000
O26 O 0.41749 0.58251 0.85821 1.00000
O27 O 0.41749 0.83499 0.85821 1.00000
O28 O 0.58251 0.16501 0.35821 1.00000
O29 O 0.58251 0.41749 0.35821 1.00000
O30 O 0.16501 0.58251 0.85821 1.00000
