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Np3Ti2H3

Alexandria ALEX

Alex-ID: agm006332500 · Space group: C2/m (#12)

Basic Information

Formula
Np3Ti2H3
Alex-ID
agm006332500
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.86
ų
Cell a
7.5424
Å
Cell b
7.5424
Å
Cell c
4.4780
Å
α angle
84.80
°
β angle
84.80
°
γ angle
23.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ti2H3
Np
3.00 · 37.5%
Ti
2.00 · 25.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.5267
eV/atom
Formation energy
0.1981
eV/atom
Corrected total energy
-62.7462
eV
Raw total energy
-62.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.5929
Total magnetisation
2.0023
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

TiH2 Np Ti

Computed at

2024-02-24 10:37:45

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: agm006332500).

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 agm006332500
data_agm006332500
_cell_length_a     7.54240
_cell_length_b     7.54240
_cell_length_c     4.47797
_cell_angle_alpha  84.79786
_cell_angle_beta   84.79786
_cell_angle_gamma  23.92494
_cell_volume       102.86330
_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 0.39060 0.39060 0.28476 1.00000
  Np2 Np 0.60940 0.60940 0.71524 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.70209 0.70209 0.27780 1.00000
  Ti2 Ti 0.29791 0.29791 0.72220 1.00000
  H1 H 0.87334 0.87334 0.90535 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.12666 0.12666 0.09465 1.00000
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