Np2TiCl9
Alexandria ALEXAlex-ID: agm071362779 · Space group: P4_332 (#212)
Basic Information
Formula
Np2TiCl9
Alex-ID
agm071362779
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,945.79
ų
Cell a
12.4843
Å
Cell b
12.4843
Å
Cell c
12.4843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np2TiCl9
Np
8.00 · 16.7%
Ti
4.00 · 8.3%
Cl
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0382
eV/atom
Formation energy
-2.0920
eV/atom
Corrected total energy
-280.6609
eV
Raw total energy
-280.6609
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
66.8689
Total magnetisation
36.0017
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
TiCl3 NpCl3
Computed at
2024-09-10 00:58:16.428758
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: agm071362779).
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 agm071362779
data_agm071362779
_cell_length_a 12.48432
_cell_length_b 12.48432
_cell_length_c 12.48432
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1945.78549
_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 0.77921 0.77921 0.77921 1.00000
Np2 Np 0.72079 0.22079 0.27921 1.00000
Np3 Np 0.22079 0.27921 0.72079 1.00000
Np4 Np 0.27921 0.72079 0.22079 1.00000
Np5 Np 0.02921 0.52921 0.97079 1.00000
Np6 Np 0.47079 0.47079 0.47079 1.00000
Np7 Np 0.52921 0.97079 0.02921 1.00000
Np8 Np 0.97079 0.02921 0.52921 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
Cl1 Cl 0.62500 0.03490 0.21510 1.00000
Cl2 Cl 0.87500 0.96510 0.71510 1.00000
Cl3 Cl 0.37500 0.53490 0.28490 1.00000
Cl4 Cl 0.12500 0.46510 0.78490 1.00000
Cl5 Cl 0.21510 0.62500 0.03490 1.00000
Cl6 Cl 0.71510 0.87500 0.96510 1.00000
Cl7 Cl 0.28490 0.37500 0.53490 1.00000
Cl8 Cl 0.78490 0.12500 0.46510 1.00000
Cl9 Cl 0.03490 0.21510 0.62500 1.00000
Cl10 Cl 0.96510 0.71510 0.87500 1.00000
Cl11 Cl 0.53490 0.28490 0.37500 1.00000
Cl12 Cl 0.46510 0.78490 0.12500 1.00000
Cl13 Cl 0.63198 0.62471 0.82100 1.00000
Cl14 Cl 0.86802 0.37529 0.32100 1.00000
Cl15 Cl 0.36802 0.12471 0.67900 1.00000
Cl16 Cl 0.13198 0.87529 0.17900 1.00000
Cl17 Cl 0.82100 0.63198 0.62471 1.00000
Cl18 Cl 0.32100 0.86802 0.37529 1.00000
Cl19 Cl 0.67900 0.36802 0.12471 1.00000
Cl20 Cl 0.17900 0.13198 0.87529 1.00000
Cl21 Cl 0.62471 0.82100 0.63198 1.00000
Cl22 Cl 0.37529 0.32100 0.86802 1.00000
Cl23 Cl 0.12471 0.67900 0.36802 1.00000
Cl24 Cl 0.87529 0.17900 0.13198 1.00000
Cl25 Cl 0.87471 0.38198 0.92900 1.00000
Cl26 Cl 0.62529 0.61802 0.42900 1.00000
Cl27 Cl 0.37471 0.11802 0.07100 1.00000
Cl28 Cl 0.12529 0.88198 0.57100 1.00000
Cl29 Cl 0.88198 0.57100 0.12529 1.00000
Cl30 Cl 0.11802 0.07100 0.37471 1.00000
Cl31 Cl 0.61802 0.42900 0.62529 1.00000
Cl32 Cl 0.38198 0.92900 0.87471 1.00000
Cl33 Cl 0.07100 0.37471 0.11802 1.00000
Cl34 Cl 0.57100 0.12529 0.88198 1.00000
Cl35 Cl 0.92900 0.87471 0.38198 1.00000
Cl36 Cl 0.42900 0.62529 0.61802 1.00000
