Navigation

HEAS Data Platform · Materials Science Database

Np2Ga2H5

Alexandria ALEX

Alex-ID: agm007139629 · Space group: Imma (#74)

Basic Information

Formula
Np2Ga2H5
Alex-ID
agm007139629
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
206.25
ų
Cell a
9.7638
Å
Cell b
9.7638
Å
Cell c
9.7638
Å
α angle
152.77
°
β angle
150.97
°
γ angle
40.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ga2H5
Np
4.00 · 22.2%
Ga
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3194
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-95.7884
eV
Raw total energy
-95.7884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.2241
Total magnetisation
17.7920
μB

Additional Information

Prototype ID

A2B2C5_1020_spg9

Decomposition

NpGa3 Ga NpH3

Computed at

2024-01-27 17:40:40.353964

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: agm007139629).

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 agm007139629
data_agm007139629
_cell_length_a     9.76379
_cell_length_b     9.76379
_cell_length_c     9.76379
_cell_angle_alpha  152.76998
_cell_angle_beta   150.97360
_cell_angle_gamma  40.21980
_cell_volume       206.24513
_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 0.12685 0.63237 0.49448 1.00000
  Np2 Np 0.87315 0.36763 0.50552 1.00000
  Np3 Np 0.63790 0.13237 0.50552 1.00000
  Np4 Np 0.36210 0.86763 0.49448 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.18151 0.25000 0.93151 1.00000
  Ga4 Ga 0.81849 0.75000 0.06849 1.00000
  H1 H 0.68733 0.68733 0.50000 1.00000
  H2 H 0.31267 0.81267 0.00000 1.00000
  H3 H 0.68733 0.18733 0.00000 1.00000
  H4 H 0.31267 0.31267 0.50000 1.00000
  H5 H 0.14025 0.14337 0.99688 1.00000
  H6 H 0.85975 0.85663 0.00312 1.00000
  H7 H 0.64649 0.64337 0.00312 1.00000
  H8 H 0.35351 0.35663 0.99688 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
Get direct link