Np2Si9B36C
Alexandria ALEXAlex-ID: agm008936716 · Space group: Cm (#8)
Basic Information
Formula
Np2Si9B36C
Alex-ID
agm008936716
Elements
4
Sites
48
Space group
Cm (#8)
Crystal system
monoclinic
Volume
489.70
ų
Cell a
8.0451
Å
Cell b
8.0451
Å
Cell c
8.0361
Å
α angle
77.90
°
β angle
102.10
°
γ angle
102.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np2Si9B36C
Np
2.00 · 4.2%
Si
9.00 · 18.8%
B
36.00 · 75.0%
C
1.00 · 2.1%
Energy & Stability
Energy above hull
0.0014
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-331.3376
eV
Raw total energy
-331.3376
eV
Electronic Structure
Indirect band gap
0.1459
eV
Direct band gap
0.1586
eV
DOS at Fermi level
10.1296
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C9D36_0_spg8
Decomposition
SiB3 SiC NpB12 Si
Computed at
2024-12-17 15:11:52
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: agm008936716).
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 agm008936716
data_agm008936716
_cell_length_a 8.04506
_cell_length_b 8.04506
_cell_length_c 8.03613
_cell_angle_alpha 77.89731
_cell_angle_beta 102.10269
_cell_angle_gamma 102.12510
_cell_volume 489.69733
_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 0.00035 0.49833 0.49915 1.00000
Np2 Np 0.50167 0.99965 0.49915 1.00000
Si1 Si 0.57351 0.42649 0.42634 1.00000
Si2 Si 0.43144 0.56856 0.57044 1.00000
Si3 Si 0.73443 0.65550 0.25376 1.00000
Si4 Si 0.73810 0.26190 0.66252 1.00000
Si5 Si 0.34450 0.26557 0.25376 1.00000
Si6 Si 0.26704 0.34553 0.74559 1.00000
Si7 Si 0.26375 0.73625 0.34043 1.00000
Si8 Si 0.65447 0.73296 0.74559 1.00000
Si9 Si 0.95592 0.04408 0.04324 1.00000
B1 B 0.57854 0.10731 0.82444 1.00000
B2 B 0.18106 0.41964 0.10478 1.00000
B3 B 0.89260 0.81917 0.41981 1.00000
B4 B 0.18083 0.10740 0.41981 1.00000
B5 B 0.58036 0.81894 0.10478 1.00000
B6 B 0.89269 0.42146 0.82444 1.00000
B7 B 0.41300 0.89015 0.17076 1.00000
B8 B 0.82486 0.58874 0.89385 1.00000
B9 B 0.10978 0.17513 0.58936 1.00000
B10 B 0.82487 0.89022 0.58936 1.00000
B11 B 0.41126 0.17514 0.89385 1.00000
B12 B 0.10985 0.58700 0.17076 1.00000
B13 B 0.55359 0.87513 0.87348 1.00000
B14 B 0.12487 0.44641 0.87348 1.00000
B15 B 0.12634 0.87366 0.44623 1.00000
B16 B 0.43804 0.11982 0.12252 1.00000
B17 B 0.88018 0.56196 0.12252 1.00000
B18 B 0.87890 0.12110 0.56349 1.00000
B19 B 0.62637 0.20077 0.01879 1.00000
B20 B 0.98294 0.37439 0.19566 1.00000
B21 B 0.80330 0.01607 0.37395 1.00000
B22 B 0.98393 0.19670 0.37395 1.00000
B23 B 0.62561 0.01706 0.19566 1.00000
B24 B 0.79923 0.37363 0.01879 1.00000
B25 B 0.37148 0.79589 0.97731 1.00000
B26 B 0.02141 0.62823 0.80073 1.00000
B27 B 0.20114 0.97932 0.62925 1.00000
B28 B 0.02068 0.79886 0.62925 1.00000
B29 B 0.37177 0.97859 0.80073 1.00000
B30 B 0.20411 0.62852 0.97731 1.00000
B31 B 0.70360 0.00597 0.00588 1.00000
B32 B 0.99403 0.29640 0.00588 1.00000
B33 B 0.99451 0.00549 0.29565 1.00000
B34 B 0.27670 0.98130 0.98235 1.00000
B35 B 0.01870 0.72330 0.98235 1.00000
B36 B 0.01869 0.98131 0.72569 1.00000
C1 C 0.06744 0.93256 0.93416 1.00000
