Nd3Se2BrO8
Alexandria ALEXAlex-ID: agm011663390 · Space group: Pnma (#62)
Basic Information
Formula
Nd3Se2BrO8
Alex-ID
agm011663390
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,024.90
ų
Cell a
5.8753
Å
Cell b
11.5773
Å
Cell c
15.0676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd3Se2BrO8
Nd
12.00 · 21.4%
Se
8.00 · 14.3%
Br
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6778
eV/atom
Corrected total energy
-400.5056
eV
Raw total energy
-378.0323
eV
Electronic Structure
Indirect band gap
4.2254
eV
Direct band gap
4.2553
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_57_spg62
Decomposition
Nd3Se2BrO8
Computed at
2025-01-08 01:15:42
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: agm011663390).
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 agm011663390
data_agm011663390
_cell_length_a 5.87533
_cell_length_b 11.57728
_cell_length_c 15.06762
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1024.90443
_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 0.09592 0.14711 0.25000 1.00000
Nd2 Nd 0.40408 0.64711 0.75000 1.00000
Nd3 Nd 0.90408 0.85289 0.75000 1.00000
Nd4 Nd 0.59592 0.35289 0.25000 1.00000
Nd5 Nd 0.13048 0.35896 0.43480 1.00000
Nd6 Nd 0.36952 0.85896 0.56520 1.00000
Nd7 Nd 0.86952 0.64104 0.93480 1.00000
Nd8 Nd 0.63048 0.14104 0.06520 1.00000
Nd9 Nd 0.86952 0.64104 0.56520 1.00000
Nd10 Nd 0.63048 0.14104 0.43480 1.00000
Nd11 Nd 0.13048 0.35896 0.06520 1.00000
Nd12 Nd 0.36952 0.85896 0.93480 1.00000
Se1 Se 0.13135 0.12162 0.89337 1.00000
Se2 Se 0.36865 0.62162 0.10663 1.00000
Se3 Se 0.86865 0.87838 0.39337 1.00000
Se4 Se 0.63135 0.37838 0.60663 1.00000
Se5 Se 0.86865 0.87838 0.10663 1.00000
Se6 Se 0.63135 0.37838 0.89337 1.00000
Se7 Se 0.13135 0.12162 0.60663 1.00000
Se8 Se 0.36865 0.62162 0.39337 1.00000
Br1 Br 0.02475 0.50219 0.25000 1.00000
Br2 Br 0.47525 0.00219 0.75000 1.00000
Br3 Br 0.97525 0.49781 0.75000 1.00000
Br4 Br 0.52475 0.99781 0.25000 1.00000
O1 O 0.99739 0.00853 0.37155 1.00000
O2 O 0.50261 0.50853 0.62845 1.00000
O3 O 0.00261 0.99147 0.87155 1.00000
O4 O 0.49739 0.49147 0.12845 1.00000
O5 O 0.00261 0.99147 0.62845 1.00000
O6 O 0.49739 0.49147 0.37155 1.00000
O7 O 0.99739 0.00853 0.12845 1.00000
O8 O 0.50261 0.50853 0.87155 1.00000
O9 O 0.45622 0.30893 0.97029 1.00000
O10 O 0.04378 0.80893 0.02971 1.00000
O11 O 0.54378 0.69107 0.47029 1.00000
O12 O 0.95622 0.19107 0.52971 1.00000
O13 O 0.54378 0.69107 0.02971 1.00000
O14 O 0.95622 0.19107 0.97029 1.00000
O15 O 0.45622 0.30893 0.52971 1.00000
O16 O 0.04378 0.80893 0.47029 1.00000
O17 O 0.34390 0.06707 0.96212 1.00000
O18 O 0.15610 0.56707 0.03788 1.00000
O19 O 0.65610 0.93293 0.46212 1.00000
O20 O 0.84390 0.43293 0.53788 1.00000
O21 O 0.65610 0.93293 0.03788 1.00000
O22 O 0.84390 0.43293 0.96212 1.00000
O23 O 0.34390 0.06707 0.53788 1.00000
O24 O 0.15610 0.56707 0.46212 1.00000
O25 O 0.35870 0.24103 0.34736 1.00000
O26 O 0.14130 0.74103 0.65264 1.00000
O27 O 0.64130 0.75897 0.84736 1.00000
O28 O 0.85870 0.25897 0.15264 1.00000
O29 O 0.64130 0.75897 0.65264 1.00000
O30 O 0.85870 0.25897 0.34736 1.00000
O31 O 0.35870 0.24103 0.15264 1.00000
O32 O 0.14130 0.74103 0.84736 1.00000
