Nd4Br9
Alexandria ALEXAlex-ID: agm006232111 · Space group: C2/c (#15)
Basic Information
Formula
Nd4Br9
Alex-ID
agm006232111
Elements
2
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,663.75
ų
Cell a
7.4043
Å
Cell b
7.6642
Å
Cell c
29.6891
Å
α angle
99.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd4Br9
Nd
16.00 · 30.8%
Br
36.00 · 69.2%
Energy & Stability
Energy above hull
0.1451
eV/atom
Formation energy
-1.6164
eV/atom
Corrected total energy
-220.6355
eV
Raw total energy
-220.6355
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
22.6026
Total magnetisation
4.7417
μB
Additional Information
Prototype ID
A4B9_233_spg15
Decomposition
Nd2Br5 NdBr2
Computed at
2024-04-06 15:40:18.199543
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: agm006232111).
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 agm006232111
data_agm006232111
_cell_length_a 7.40435
_cell_length_b 7.66416
_cell_length_c 29.68909
_cell_angle_alpha 99.06735
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1663.74633
_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 0.53133 0.88962 0.57198 1.00000
Nd2 Nd 0.96711 0.38974 0.57195 1.00000
Nd3 Nd 0.99378 0.66224 0.19223 1.00000
Nd4 Nd 0.46867 0.88962 0.07198 1.00000
Nd5 Nd 0.53253 0.10101 0.92792 1.00000
Nd6 Nd 0.96806 0.60097 0.92793 1.00000
Nd7 Nd 0.49232 0.16254 0.69219 1.00000
Nd8 Nd 0.46747 0.10101 0.42792 1.00000
Nd9 Nd 0.49295 0.82732 0.80765 1.00000
Nd10 Nd 0.50768 0.16254 0.19219 1.00000
Nd11 Nd 0.00622 0.66224 0.69223 1.00000
Nd12 Nd 0.03194 0.60097 0.42793 1.00000
Nd13 Nd 0.00648 0.32700 0.80772 1.00000
Nd14 Nd 0.03289 0.38974 0.07195 1.00000
Nd15 Nd 0.99352 0.32700 0.30772 1.00000
Nd16 Nd 0.50705 0.82732 0.30765 1.00000
Br1 Br 0.78425 0.62711 0.51116 1.00000
Br2 Br 0.80454 0.11560 0.62718 1.00000
Br3 Br 0.32260 0.77332 0.89850 1.00000
Br4 Br 0.67740 0.77332 0.39850 1.00000
Br5 Br 0.79872 0.99474 0.74990 1.00000
Br6 Br 0.70015 0.49489 0.74998 1.00000
Br7 Br 0.69423 0.37535 0.87275 1.00000
Br8 Br 0.62370 0.18020 0.29265 1.00000
Br9 Br 0.87751 0.30918 0.20727 1.00000
Br10 Br 0.30577 0.37535 0.37275 1.00000
Br11 Br 0.29985 0.49489 0.24998 1.00000
Br12 Br 0.12335 0.67963 0.79263 1.00000
Br13 Br 0.12249 0.30918 0.70727 1.00000
Br14 Br 0.82255 0.27304 0.39852 1.00000
Br15 Br 0.69384 0.61554 0.62721 1.00000
Br16 Br 0.21575 0.62711 0.01116 1.00000
Br17 Br 0.21477 0.36373 0.48872 1.00000
Br18 Br 0.78523 0.36373 0.98872 1.00000
Br19 Br 0.37582 0.80966 0.70727 1.00000
Br20 Br 0.17652 0.71771 0.60142 1.00000
Br21 Br 0.67824 0.21757 0.10140 1.00000
Br22 Br 0.28412 0.86381 0.48867 1.00000
Br23 Br 0.20128 0.99474 0.24990 1.00000
Br24 Br 0.30616 0.61554 0.12721 1.00000
Br25 Br 0.82348 0.71771 0.10142 1.00000
Br26 Br 0.28568 0.12711 0.01121 1.00000
Br27 Br 0.87665 0.67963 0.29263 1.00000
Br28 Br 0.62418 0.80966 0.20727 1.00000
Br29 Br 0.19546 0.11560 0.12718 1.00000
Br30 Br 0.37630 0.18020 0.79265 1.00000
Br31 Br 0.32176 0.21757 0.60140 1.00000
Br32 Br 0.80557 0.87501 0.87262 1.00000
Br33 Br 0.71432 0.12711 0.51121 1.00000
Br34 Br 0.17745 0.27304 0.89852 1.00000
Br35 Br 0.71588 0.86381 0.98867 1.00000
Br36 Br 0.19443 0.87501 0.37262 1.00000
