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Np2Ga3H2

Alexandria ALEX

Alex-ID: agm006248355 · Space group: P2/m (#10)

Basic Information

Formula
Np2Ga3H2
Alex-ID
agm006248355
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.02
ų
Cell a
2.6804
Å
Cell b
7.7737
Å
Cell c
10.7922
Å
α angle
69.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ga3H2
Np
4.00 · 28.6%
Ga
6.00 · 42.9%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.0693
eV/atom
Corrected total energy
-83.8683
eV
Raw total energy
-83.8683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
14.8861
Total magnetisation
1.6690
μB

Additional Information

Prototype ID

A2B2C3_2294_spg12

Decomposition

Np2Ga NpGa3 NpH3

Computed at

2024-02-19 17:18:59

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: agm006248355).

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 agm006248355
data_agm006248355
_cell_length_a     2.68040
_cell_length_b     7.77375
_cell_length_c     10.79224
_cell_angle_alpha  69.05991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.02347
_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 0.49999 0.35849 0.48002 1.00000
  Np2 Np 0.49999 0.64151 0.01998 1.00000
  Np3 Np 0.50001 0.64151 0.51998 1.00000
  Np4 Np 0.50001 0.35849 0.98002 1.00000
  Ga1 Ga 0.00004 0.31622 0.24414 1.00000
  Ga2 Ga 0.00004 0.68378 0.25586 1.00000
  Ga3 Ga 0.99996 0.68378 0.75586 1.00000
  Ga4 Ga 0.99996 0.31622 0.74414 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00001 0.17064 0.13240 1.00000
  H2 H 0.00001 0.82936 0.36760 1.00000
  H3 H 0.99999 0.82936 0.86760 1.00000
  H4 H 0.99999 0.17064 0.63240 1.00000
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