NaSm4I7N2
Alexandria ALEXAlex-ID: agm020156904 · Space group: Pna2_1 (#33)
Basic Information
Formula
NaSm4I7N2
Alex-ID
agm020156904
Elements
4
Sites
56
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
2,303.23
ų
Cell a
11.8169
Å
Cell b
11.8485
Å
Cell c
16.4503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaSm4I7N2
Na
4.00 · 7.1%
Sm
16.00 · 28.6%
I
28.00 · 50.0%
N
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-273.1891
eV
Raw total energy
-273.1891
eV
Electronic Structure
Indirect band gap
2.7630
eV
Direct band gap
2.7630
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D7_17_spg33
Decomposition
NaSm4I7N2
Computed at
2024-12-24 11:09:04.861701
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: agm020156904).
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 agm020156904
data_agm020156904
_cell_length_a 11.81687
_cell_length_b 11.84847
_cell_length_c 16.45026
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2303.23116
_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
Na1 Na 0.25713 0.12368 0.33896 1.00000
Na2 Na 0.25713 0.37632 0.83896 1.00000
Na3 Na 0.75713 0.62368 0.16104 1.00000
Na4 Na 0.75713 0.87632 0.66104 1.00000
Sm1 Sm 0.19207 0.56210 0.40176 1.00000
Sm2 Sm 0.89396 0.08934 0.91743 1.00000
Sm3 Sm 0.95813 0.60644 0.56436 1.00000
Sm4 Sm 0.95813 0.89356 0.06436 1.00000
Sm5 Sm 0.16023 0.14225 0.04644 1.00000
Sm6 Sm 0.66023 0.85775 0.95356 1.00000
Sm7 Sm 0.39396 0.58934 0.58257 1.00000
Sm8 Sm 0.69207 0.43790 0.59824 1.00000
Sm9 Sm 0.45813 0.10644 0.93564 1.00000
Sm10 Sm 0.19207 0.93790 0.90176 1.00000
Sm11 Sm 0.66023 0.64225 0.45356 1.00000
Sm12 Sm 0.45813 0.39356 0.43564 1.00000
Sm13 Sm 0.69207 0.06210 0.09824 1.00000
Sm14 Sm 0.39396 0.91066 0.08257 1.00000
Sm15 Sm 0.16023 0.35775 0.54644 1.00000
Sm16 Sm 0.89396 0.41066 0.41743 1.00000
I1 I 0.48997 0.05521 0.23200 1.00000
I2 I 0.68427 0.23254 0.47934 1.00000
I3 I 0.02877 0.17924 0.42937 1.00000
I4 I 0.48997 0.44479 0.73200 1.00000
I5 I 0.35629 0.33028 0.01359 1.00000
I6 I 0.16789 0.96473 0.19713 1.00000
I7 I 0.92710 0.18585 0.15216 1.00000
I8 I 0.98997 0.55521 0.26800 1.00000
I9 I 0.29786 0.37271 0.27907 1.00000
I10 I 0.02877 0.32076 0.92937 1.00000
I11 I 0.52877 0.67924 0.07063 1.00000
I12 I 0.66789 0.03527 0.80287 1.00000
I13 I 0.16789 0.53527 0.69713 1.00000
I14 I 0.29786 0.12729 0.77907 1.00000
I15 I 0.85629 0.66972 0.98641 1.00000
I16 I 0.18427 0.76746 0.52066 1.00000
I17 I 0.79786 0.87271 0.22093 1.00000
I18 I 0.66789 0.46473 0.30287 1.00000
I19 I 0.18427 0.73254 0.02066 1.00000
I20 I 0.68427 0.26746 0.97934 1.00000
I21 I 0.98997 0.94479 0.76800 1.00000
I22 I 0.42710 0.81415 0.84784 1.00000
I23 I 0.85629 0.83028 0.48641 1.00000
I24 I 0.92710 0.31415 0.65216 1.00000
I25 I 0.42710 0.68585 0.34784 1.00000
I26 I 0.35629 0.16972 0.51359 1.00000
I27 I 0.79786 0.62729 0.72093 1.00000
I28 I 0.52877 0.82076 0.57063 1.00000
N1 N 0.30237 0.47048 0.49508 1.00000
N2 N 0.55097 0.51633 0.52134 1.00000
N3 N 0.05097 0.48367 0.47866 1.00000
N4 N 0.05097 0.01633 0.97866 1.00000
N5 N 0.55097 0.98367 0.02134 1.00000
N6 N 0.80237 0.52952 0.50492 1.00000
N7 N 0.30237 0.02952 0.99508 1.00000
N8 N 0.80237 0.97048 0.00492 1.00000
