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Np5(TiH)2

Alexandria ALEX

Alex-ID: agm007152240 · Space group: P-1 (#2)

Basic Information

Formula
Np5(TiH)2
Alex-ID
agm007152240
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.22
ų
Cell a
2.7195
Å
Cell b
5.5336
Å
Cell c
9.1222
Å
α angle
103.30
°
β angle
86.69
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(TiH)2
Np
5.00 · 55.6%
Ti
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-86.7153
eV
Raw total energy
-86.7153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.5061
Total magnetisation
0.6337
μB

Additional Information

Prototype ID

A2B2C5_721_spg65

Decomposition

TiH2 Np Ti

Computed at

2024-03-15 18:51:10.817049

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: agm007152240).

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 agm007152240
data_agm007152240
_cell_length_a     2.71952
_cell_length_b     5.53364
_cell_length_c     9.12216
_cell_angle_alpha  103.29839
_cell_angle_beta   86.68960
_cell_angle_gamma  88.12249
_cell_volume       133.22398
_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 0.47328 0.43970 0.12168 1.00000
  Np2 Np 0.52672 0.56030 0.87832 1.00000
  Np3 Np 0.57076 0.64889 0.62102 1.00000
  Np4 Np 0.42924 0.35111 0.37898 1.00000
  Np5 Np 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.09116 0.12929 0.63913 1.00000
  Ti2 Ti 0.90884 0.87071 0.36087 1.00000
  H1 H 0.55799 0.14511 0.78868 1.00000
  H2 H 0.44201 0.85489 0.21132 1.00000
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