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Np6TaZn2H

Alexandria ALEX

Alex-ID: agm007703476 · Space group: P-1 (#2)

Basic Information

Formula
Np6TaZn2H
Alex-ID
agm007703476
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.10
ų
Cell a
4.2676
Å
Cell b
5.9375
Å
Cell c
7.5695
Å
α angle
103.66
°
β angle
106.55
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6TaZn2H
Np
6.00 · 60.0%
Ta
1.00 · 10.0%
Zn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1335
eV/atom
Corrected total energy
-93.9581
eV
Raw total energy
-93.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
18.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_398_spg1

Decomposition

TaZn2 NpH3 Np

Computed at

2024-03-06 07:56:21.795046

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: agm007703476).

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 agm007703476
data_agm007703476
_cell_length_a     4.26759
_cell_length_b     5.93751
_cell_length_c     7.56947
_cell_angle_alpha  103.65956
_cell_angle_beta   106.54557
_cell_angle_gamma  90.37973
_cell_volume       178.09687
_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 0.08862 0.27772 0.66690 1.00000
  Np2 Np 0.25154 0.38698 0.00548 1.00000
  Np3 Np 0.59011 0.06154 0.67056 1.00000
  Np4 Np 0.40989 0.93846 0.32944 1.00000
  Np5 Np 0.74846 0.61302 0.99452 1.00000
  Np6 Np 0.91138 0.72228 0.33310 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.86448 0.21963 0.23078 1.00000
  Zn2 Zn 0.13552 0.78037 0.76922 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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