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Np2Ti2H3

Alexandria ALEX

Alex-ID: agm006263227 · Space group: C2/m (#12)

Basic Information

Formula
Np2Ti2H3
Alex-ID
agm006263227
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.11
ų
Cell a
6.5300
Å
Cell b
6.5300
Å
Cell c
5.1278
Å
α angle
62.87
°
β angle
62.87
°
γ angle
25.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ti2H3
Np
2.00 · 28.6%
Ti
2.00 · 28.6%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-51.8534
eV
Raw total energy
-51.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
8.4133
Total magnetisation
4.1828
μB

Additional Information

Prototype ID

A2B2C3_1657_spg12

Decomposition

TiH2 Np Ti

Computed at

2024-02-21 03:58:47

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: agm006263227).

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 agm006263227
data_agm006263227
_cell_length_a     6.53005
_cell_length_b     6.53005
_cell_length_c     5.12785
_cell_angle_alpha  62.87346
_cell_angle_beta   62.87346
_cell_angle_gamma  25.79768
_cell_volume       84.10709
_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 0.41435 0.41435 0.24708 1.00000
  Np2 Np 0.58565 0.58565 0.75292 1.00000
  Ti1 Ti 0.14647 0.14647 0.17279 1.00000
  Ti2 Ti 0.85353 0.85353 0.82721 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.26265 0.26265 0.74778 1.00000
  H3 H 0.73735 0.73735 0.25222 1.00000
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