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Na2NpGaH8

Alexandria ALEX

Alex-ID: agm007260177 · Space group: P1 (#1)

Basic Information

Formula
Na2NpGaH8
Alex-ID
agm007260177
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.69
ų
Cell a
3.8186
Å
Cell b
5.3872
Å
Cell c
6.0621
Å
α angle
90.45
°
β angle
106.30
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpGaH8
Na
2.00 · 16.7%
Np
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.1449
eV/atom
Corrected total energy
-46.2644
eV
Raw total energy
-46.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
2.7563
Total magnetisation
3.9027
μB

Additional Information

Prototype ID

ABC2D8_1677_spg2

Decomposition

NaH NaGaH4 NpH3

Computed at

2024-02-07 23:06:15

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: agm007260177).

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 agm007260177
data_agm007260177
_cell_length_a     3.81864
_cell_length_b     5.38716
_cell_length_c     6.06215
_cell_angle_alpha  90.45376
_cell_angle_beta   106.30446
_cell_angle_gamma  89.93939
_cell_volume       119.68906
_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
  Na1 Na 0.72360 0.54417 0.79646 1.00000
  Na2 Na 0.49632 0.53344 0.28327 1.00000
  Np1 Np 0.12884 0.02992 0.58684 1.00000
  Ga1 Ga 0.07710 0.02844 0.06889 1.00000
  H1 H 0.72905 0.01402 0.82163 1.00000
  H2 H 0.27500 0.25808 0.92481 1.00000
  H3 H 0.98471 0.25161 0.24844 1.00000
  H4 H 0.29244 0.81474 0.92999 1.00000
  H5 H 0.97577 0.80850 0.24367 1.00000
  H6 H 0.58454 0.86029 0.48756 1.00000
  H7 H 0.12592 0.61485 0.57407 1.00000
  H8 H 0.60667 0.24190 0.53437 1.00000
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