Np2TiBr9
Alexandria ALEXAlex-ID: agm071554536 · Space group: P4_332 (#212)
Basic Information
Formula
Np2TiBr9
Alex-ID
agm071554536
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,104.12
ų
Cell a
12.8142
Å
Cell b
12.8142
Å
Cell c
12.8142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np2TiBr9
Np
8.00 · 16.7%
Ti
4.00 · 8.3%
Br
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0357
eV/atom
Formation energy
-1.2620
eV/atom
Corrected total energy
-255.9053
eV
Raw total energy
-255.9053
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
63.6565
Total magnetisation
36.0007
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
NpBr3 TiBr3
Computed at
2024-09-10 21:33:58.452777
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: agm071554536).
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 agm071554536
data_agm071554536
_cell_length_a 12.81417
_cell_length_b 12.81417
_cell_length_c 12.81417
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2104.12226
_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 0.78022 0.78022 0.78022 1.00000
Np2 Np 0.71978 0.21978 0.28022 1.00000
Np3 Np 0.21978 0.28022 0.71978 1.00000
Np4 Np 0.28022 0.71978 0.21978 1.00000
Np5 Np 0.03022 0.53022 0.96978 1.00000
Np6 Np 0.46978 0.46978 0.46978 1.00000
Np7 Np 0.53022 0.96978 0.03022 1.00000
Np8 Np 0.96978 0.03022 0.53022 1.00000
Ti1 Ti 0.62500 0.62500 0.62500 1.00000
Ti2 Ti 0.87500 0.37500 0.12500 1.00000
Ti3 Ti 0.37500 0.12500 0.87500 1.00000
Ti4 Ti 0.12500 0.87500 0.37500 1.00000
Br1 Br 0.62500 0.02243 0.22757 1.00000
Br2 Br 0.87500 0.97757 0.72757 1.00000
Br3 Br 0.37500 0.52243 0.27243 1.00000
Br4 Br 0.12500 0.47757 0.77243 1.00000
Br5 Br 0.22757 0.62500 0.02243 1.00000
Br6 Br 0.72757 0.87500 0.97757 1.00000
Br7 Br 0.27243 0.37500 0.52243 1.00000
Br8 Br 0.77243 0.12500 0.47757 1.00000
Br9 Br 0.02243 0.22757 0.62500 1.00000
Br10 Br 0.97757 0.72757 0.87500 1.00000
Br11 Br 0.52243 0.27243 0.37500 1.00000
Br12 Br 0.47757 0.77243 0.12500 1.00000
Br13 Br 0.62833 0.62358 0.82875 1.00000
Br14 Br 0.87167 0.37642 0.32875 1.00000
Br15 Br 0.37167 0.12358 0.67125 1.00000
Br16 Br 0.12833 0.87642 0.17125 1.00000
Br17 Br 0.82875 0.62833 0.62358 1.00000
Br18 Br 0.32875 0.87167 0.37642 1.00000
Br19 Br 0.67125 0.37167 0.12358 1.00000
Br20 Br 0.17125 0.12833 0.87642 1.00000
Br21 Br 0.62358 0.82875 0.62833 1.00000
Br22 Br 0.37642 0.32875 0.87167 1.00000
Br23 Br 0.12358 0.67125 0.37167 1.00000
Br24 Br 0.87642 0.17125 0.12833 1.00000
Br25 Br 0.87358 0.37833 0.92125 1.00000
Br26 Br 0.62642 0.62167 0.42125 1.00000
Br27 Br 0.37358 0.12167 0.07875 1.00000
Br28 Br 0.12642 0.87833 0.57875 1.00000
Br29 Br 0.87833 0.57875 0.12642 1.00000
Br30 Br 0.12167 0.07875 0.37358 1.00000
Br31 Br 0.62167 0.42125 0.62642 1.00000
Br32 Br 0.37833 0.92125 0.87358 1.00000
Br33 Br 0.07875 0.37358 0.12167 1.00000
Br34 Br 0.57875 0.12642 0.87833 1.00000
Br35 Br 0.92125 0.87358 0.37833 1.00000
Br36 Br 0.42125 0.62642 0.62167 1.00000
