Nd8Br13N3O
Alexandria ALEXAlex-ID: agm008967262 · Space group: Cc (#9)
Basic Information
Formula
Nd8Br13N3O
Alex-ID
agm008967262
Elements
4
Sites
50
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,414.57
ų
Cell a
11.8750
Å
Cell b
11.8750
Å
Cell c
17.3734
Å
α angle
61.75
°
β angle
118.25
°
γ angle
137.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8Br13N3O
Nd
16.00 · 32.0%
Br
26.00 · 52.0%
N
6.00 · 12.0%
O
2.00 · 4.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0147
eV/atom
Corrected total energy
-278.2173
eV
Raw total energy
-276.8127
eV
Electronic Structure
Indirect band gap
3.2082
eV
Direct band gap
3.2354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB3C8D13_1_spg9
Decomposition
Nd8Br13N3O
Computed at
2025-02-01 03:50:17
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: agm008967262).
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 agm008967262
data_agm008967262
_cell_length_a 11.87498
_cell_length_b 11.87498
_cell_length_c 17.37339
_cell_angle_alpha 61.74965
_cell_angle_beta 118.25035
_cell_angle_gamma 137.93879
_cell_volume 1414.57245
_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
Nd1 Nd 0.95057 0.20589 0.55660 1.00000
Nd2 Nd 0.19054 0.93236 0.94113 1.00000
Nd3 Nd 0.06764 0.80946 0.44113 1.00000
Nd4 Nd 0.79411 0.04943 0.05660 1.00000
Nd5 Nd 0.93650 0.47411 0.88900 1.00000
Nd6 Nd 0.50960 0.95848 0.61143 1.00000
Nd7 Nd 0.04152 0.49040 0.11143 1.00000
Nd8 Nd 0.52589 0.06350 0.38900 1.00000
Nd9 Nd 0.96084 0.08961 0.88579 1.00000
Nd10 Nd 0.12459 0.99379 0.60727 1.00000
Nd11 Nd 0.00621 0.87541 0.10727 1.00000
Nd12 Nd 0.91039 0.03916 0.38579 1.00000
Nd13 Nd 0.73929 0.60019 0.93344 1.00000
Nd14 Nd 0.62130 0.76498 0.55373 1.00000
Nd15 Nd 0.23502 0.37870 0.05373 1.00000
Nd16 Nd 0.39981 0.26071 0.43344 1.00000
Br1 Br 0.73955 0.61073 0.74420 1.00000
Br2 Br 0.60950 0.77851 0.78853 1.00000
Br3 Br 0.22149 0.39050 0.28853 1.00000
Br4 Br 0.38927 0.26045 0.24420 1.00000
Br5 Br 0.26225 0.60832 0.56533 1.00000
Br6 Br 0.59349 0.23673 0.94232 1.00000
Br7 Br 0.76327 0.40651 0.44232 1.00000
Br8 Br 0.39168 0.73775 0.06533 1.00000
Br9 Br 0.11966 0.71731 0.63418 1.00000
Br10 Br 0.69656 0.10276 0.86158 1.00000
Br11 Br 0.89724 0.30344 0.36158 1.00000
Br12 Br 0.28269 0.88034 0.13418 1.00000
Br13 Br 0.31074 0.37266 0.53423 1.00000
Br14 Br 0.35422 0.28777 0.96672 1.00000
Br15 Br 0.71223 0.64578 0.46672 1.00000
Br16 Br 0.62734 0.68926 0.03423 1.00000
Br17 Br 0.12888 0.12732 0.75194 1.00000
Br18 Br 0.87268 0.87112 0.25194 1.00000
Br19 Br 0.87703 0.24266 0.68407 1.00000
Br20 Br 0.21754 0.85269 0.81330 1.00000
Br21 Br 0.14731 0.78246 0.31330 1.00000
Br22 Br 0.75734 0.12297 0.18407 1.00000
Br23 Br 0.17777 0.48817 0.85980 1.00000
Br24 Br 0.51413 0.20515 0.63076 1.00000
Br25 Br 0.79485 0.48587 0.13076 1.00000
Br26 Br 0.51183 0.82223 0.35980 1.00000
N1 N 0.64699 0.99576 0.53149 1.00000
N2 N 0.00424 0.35301 0.03149 1.00000
N3 N 0.96942 0.87231 0.96075 1.00000
N4 N 0.90173 0.99006 0.53493 1.00000
N5 N 0.00994 0.09827 0.03493 1.00000
N6 N 0.12769 0.03058 0.46075 1.00000
O1 O 0.98021 0.62618 0.96589 1.00000
O2 O 0.37382 0.01979 0.46589 1.00000
