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Np5(TiH)2

Alexandria ALEX

Alex-ID: agm006547481 · Space group: Cc (#9)

Basic Information

Formula
Np5(TiH)2
Alex-ID
agm006547481
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
275.42
ų
Cell a
9.9550
Å
Cell b
9.9550
Å
Cell c
10.0516
Å
α angle
53.64
°
β angle
53.64
°
γ angle
20.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(TiH)2
Np
10.00 · 55.6%
Ti
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.0187
eV/atom
Corrected total energy
-174.2821
eV
Raw total energy
-174.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9716
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C5_1837_spg9

Decomposition

TiH2 Np Ti

Computed at

2024-03-03 22:21:50.922351

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: agm006547481).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006547481
data_agm006547481
_cell_length_a     9.95504
_cell_length_b     9.95504
_cell_length_c     10.05162
_cell_angle_alpha  53.64445
_cell_angle_beta   53.64445
_cell_angle_gamma  20.26267
_cell_volume       275.42452
_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 0.00901 0.54389 0.86007 1.00000
  Np2 Np 0.53465 0.09340 0.65321 1.00000
  Np3 Np 0.54389 0.00901 0.36007 1.00000
  Np4 Np 0.09340 0.53465 0.15321 1.00000
  Np5 Np 0.16512 0.22183 0.65706 1.00000
  Np6 Np 0.37828 0.84107 0.95454 1.00000
  Np7 Np 0.22183 0.16512 0.15706 1.00000
  Np8 Np 0.84107 0.37828 0.45454 1.00000
  Np9 Np 0.85448 0.29163 0.16245 1.00000
  Np10 Np 0.29163 0.85448 0.66245 1.00000
  Ti1 Ti 0.73552 0.22510 0.00611 1.00000
  Ti2 Ti 0.22510 0.73552 0.50611 1.00000
  Ti3 Ti 0.66048 0.17883 0.79416 1.00000
  Ti4 Ti 0.17883 0.66048 0.29416 1.00000
  H1 H 0.10825 0.65871 0.50849 1.00000
  H2 H 0.15919 0.67888 0.74222 1.00000
  H3 H 0.65871 0.10825 0.00849 1.00000
  H4 H 0.67888 0.15919 0.24222 1.00000
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