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Np2Ti5As3H2

Alexandria ALEX

Alex-ID: agm006404499 · Space group: I4/mmm (#139)

Basic Information

Formula
Np2Ti5As3H2
Alex-ID
agm006404499
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.96
ų
Cell a
11.9017
Å
Cell b
11.9017
Å
Cell c
11.9017
Å
α angle
160.60
°
β angle
160.60
°
γ angle
27.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ti5As3H2
Np
2.00 · 16.7%
Ti
5.00 · 41.7%
As
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.5938
eV/atom
Corrected total energy
-92.9098
eV
Raw total energy
-92.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.4477
Total magnetisation
-10.3500
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

Ti12As7 TiH2 NpAs Np

Computed at

2024-02-27 08:25:57

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: agm006404499).

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 agm006404499
data_agm006404499
_cell_length_a     11.90171
_cell_length_b     11.90171
_cell_length_c     11.90171
_cell_angle_alpha  160.59796
_cell_angle_beta   160.59796
_cell_angle_gamma  27.57301
_cell_volume       185.96374
_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 0.70599 0.70599 0.00000 1.00000
  Np2 Np 0.29401 0.29401 0.00000 1.00000
  Ti1 Ti 0.58421 0.08421 0.50000 1.00000
  Ti2 Ti 0.41579 0.91579 0.50000 1.00000
  Ti3 Ti 0.08421 0.58421 0.50000 1.00000
  Ti4 Ti 0.91579 0.41579 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  As1 As 0.16347 0.16347 0.00000 1.00000
  As2 As 0.83653 0.83653 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41357 0.41357 0.00000 1.00000
  H2 H 0.58643 0.58643 0.00000 1.00000
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