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NpZn2TcH6

Alexandria ALEX

Alex-ID: agm004970554 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NpZn2TcH6
Alex-ID
agm004970554
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
187.25
ų
Cell a
4.5080
Å
Cell b
5.7698
Å
Cell c
7.1996
Å
α angle
90.00
°
β angle
90.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2TcH6
Np
2.00 · 10.0%
Zn
4.00 · 20.0%
Tc
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-89.7938
eV
Raw total energy
-89.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.6297
Total magnetisation
8.2919
μB

Additional Information

Prototype ID

ABC2D6_1094_spg14

Decomposition

Zn7Tc Tc4H3 ZnH2 NpH3

Computed at

2022-07-23 14:49:21.621274

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: agm004970554).

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 agm004970554
data_agm004970554
_cell_length_a     4.50801
_cell_length_b     5.76979
_cell_length_c     7.19960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.58241
_cell_angle_gamma  90.00000
_cell_volume       187.25349
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.01960 0.96032 0.28112 1.00000
  Zn2 Zn 0.51960 0.53968 0.78112 1.00000
  Zn3 Zn 0.98040 0.03968 0.71888 1.00000
  Zn4 Zn 0.48040 0.46032 0.21888 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.33630 0.64668 0.02104 1.00000
  H2 H 0.83630 0.85332 0.52104 1.00000
  H3 H 0.66370 0.35332 0.97896 1.00000
  H4 H 0.16370 0.14668 0.47896 1.00000
  H5 H 0.45721 0.69582 0.41961 1.00000
  H6 H 0.95721 0.80418 0.91961 1.00000
  H7 H 0.54279 0.30418 0.58039 1.00000
  H8 H 0.04279 0.19582 0.08039 1.00000
  H9 H 0.84104 0.62513 0.20441 1.00000
  H10 H 0.34104 0.87487 0.70441 1.00000
  H11 H 0.15896 0.37487 0.79559 1.00000
  H12 H 0.65896 0.12513 0.29559 1.00000
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