Np2Cu(I2Br)3
Alexandria ALEXAlex-ID: agm071558136 · Space group: P4_332 (#212)
Basic Information
Formula
Np2Cu(I2Br)3
Alex-ID
agm071558136
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,135.49
ų
Cell a
12.8775
Å
Cell b
12.8775
Å
Cell c
12.8775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np2Cu(I2Br)3
Np
8.00 · 16.7%
Cu
4.00 · 8.3%
I
24.00 · 50.0%
Br
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0380
eV/atom
Formation energy
-0.7574
eV/atom
Corrected total energy
-213.8002
eV
Raw total energy
-213.8002
eV
Electronic Structure
Indirect band gap
0.0093
eV
Direct band gap
0.0168
eV
DOS at Fermi level
51.2221
Total magnetisation
23.9456
μB
Additional Information
Prototype ID
AB2C3D6_656_spg212
Decomposition
NpBr4 NpI4 Cu3I4 NpBr3
Computed at
2024-09-12 10:58:44.659340
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: agm071558136).
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 agm071558136
data_agm071558136
_cell_length_a 12.87752
_cell_length_b 12.87752
_cell_length_c 12.87752
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2135.48508
_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 0.27939 0.27939 0.27939 1.00000
Np2 Np 0.22061 0.72061 0.77939 1.00000
Np3 Np 0.72061 0.77939 0.22061 1.00000
Np4 Np 0.77939 0.22061 0.72061 1.00000
Np5 Np 0.52939 0.02939 0.47061 1.00000
Np6 Np 0.97061 0.97061 0.97061 1.00000
Np7 Np 0.02939 0.47061 0.52939 1.00000
Np8 Np 0.47061 0.52939 0.02939 1.00000
Cu1 Cu 0.12500 0.12500 0.12500 1.00000
Cu2 Cu 0.37500 0.87500 0.62500 1.00000
Cu3 Cu 0.87500 0.62500 0.37500 1.00000
Cu4 Cu 0.62500 0.37500 0.87500 1.00000
I1 I 0.12847 0.12005 0.34608 1.00000
I2 I 0.37153 0.87995 0.84608 1.00000
I3 I 0.87153 0.62005 0.15392 1.00000
I4 I 0.62847 0.37995 0.65392 1.00000
I5 I 0.34608 0.12847 0.12005 1.00000
I6 I 0.84608 0.37153 0.87995 1.00000
I7 I 0.15392 0.87153 0.62005 1.00000
I8 I 0.65392 0.62847 0.37995 1.00000
I9 I 0.12005 0.34608 0.12847 1.00000
I10 I 0.87995 0.84608 0.37153 1.00000
I11 I 0.62005 0.15392 0.87153 1.00000
I12 I 0.37995 0.65392 0.62847 1.00000
I13 I 0.37005 0.87847 0.40392 1.00000
I14 I 0.12995 0.12153 0.90392 1.00000
I15 I 0.87005 0.62153 0.59608 1.00000
I16 I 0.62995 0.37847 0.09608 1.00000
I17 I 0.37847 0.09608 0.62995 1.00000
I18 I 0.62153 0.59608 0.87005 1.00000
I19 I 0.12153 0.90392 0.12995 1.00000
I20 I 0.87847 0.40392 0.37005 1.00000
I21 I 0.59608 0.87005 0.62153 1.00000
I22 I 0.09608 0.62995 0.37847 1.00000
I23 I 0.40392 0.37005 0.87847 1.00000
I24 I 0.90392 0.12995 0.12153 1.00000
Br1 Br 0.12500 0.52395 0.72605 1.00000
Br2 Br 0.37500 0.47605 0.22605 1.00000
Br3 Br 0.87500 0.02395 0.77395 1.00000
Br4 Br 0.62500 0.97605 0.27395 1.00000
Br5 Br 0.72605 0.12500 0.52395 1.00000
Br6 Br 0.22605 0.37500 0.47605 1.00000
Br7 Br 0.77395 0.87500 0.02395 1.00000
Br8 Br 0.27395 0.62500 0.97605 1.00000
Br9 Br 0.52395 0.72605 0.12500 1.00000
Br10 Br 0.47605 0.22605 0.37500 1.00000
Br11 Br 0.02395 0.77395 0.87500 1.00000
Br12 Br 0.97605 0.27395 0.62500 1.00000
