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NpGa2TcH6

Alexandria ALEX

Alex-ID: agm004970535 · Space group: Pnnm (#58)

Basic Information

Formula
NpGa2TcH6
Alex-ID
agm004970535
Elements
4
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
206.18
ų
Cell a
4.3862
Å
Cell b
6.5364
Å
Cell c
7.1913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa2TcH6
Np
2.00 · 10.0%
Ga
4.00 · 20.0%
Tc
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2144
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-97.5474
eV
Raw total energy
-97.5474
eV

Electronic Structure

Indirect band gap
0.1296
eV
Direct band gap
0.1603
eV
DOS at Fermi level
14.0750
Total magnetisation
8.0148
μB

Additional Information

Prototype ID

ABC2D6_1093_spg58

Decomposition

Ga2TcH5 Tc4H3 Ga4Tc NpH3

Computed at

2022-07-23 13:00:35.518612

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: agm004970535).

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 agm004970535
data_agm004970535
_cell_length_a     4.38623
_cell_length_b     6.53639
_cell_length_c     7.19130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00388
_cell_angle_gamma  90.00000
_cell_volume       206.17537
_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
  Ga1 Ga 0.99994 0.96492 0.28508 1.00000
  Ga2 Ga 0.49994 0.53508 0.78508 1.00000
  Ga3 Ga 0.00006 0.03508 0.71492 1.00000
  Ga4 Ga 0.50006 0.46492 0.21492 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.23317 0.70838 0.93346 1.00000
  H2 H 0.73317 0.79162 0.43346 1.00000
  H3 H 0.76683 0.29162 0.06654 1.00000
  H4 H 0.26683 0.20838 0.56654 1.00000
  H5 H 0.26594 0.79187 0.43410 1.00000
  H6 H 0.76594 0.70813 0.93410 1.00000
  H7 H 0.73406 0.20813 0.56590 1.00000
  H8 H 0.23406 0.29187 0.06590 1.00000
  H9 H 0.00067 0.64357 0.20975 1.00000
  H10 H 0.50067 0.85643 0.70975 1.00000
  H11 H 0.99933 0.35643 0.79025 1.00000
  H12 H 0.49933 0.14357 0.29025 1.00000
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