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Ba5Np(HN2)2

Alexandria ALEX

Alex-ID: agm006695367 · Space group: Amm2 (#38)

Basic Information

Formula
Ba5Np(HN2)2
Alex-ID
agm006695367
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
288.19
ų
Cell a
6.3924
Å
Cell b
6.3924
Å
Cell c
8.0338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Np(HN2)2
Ba
5.00 · 41.7%
Np
1.00 · 8.3%
H
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.7327
eV/atom
Corrected total energy
-69.6361
eV
Raw total energy
-69.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
8.6764
Total magnetisation
-3.0306
μB

Additional Information

Prototype ID

AB2C4D5_3_spg38

Decomposition

Ba2N Ba2NpN3 BaH2

Computed at

2024-02-24 00:13:52

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: agm006695367).

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 agm006695367
data_agm006695367
_cell_length_a     6.39240
_cell_length_b     6.39240
_cell_length_c     8.03384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.61442
_cell_volume       288.18933
_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
  Ba1 Ba 0.71796 0.07244 0.22117 1.00000
  Ba2 Ba 0.41380 0.41380 0.50000 1.00000
  Ba3 Ba 0.71796 0.07244 0.77883 1.00000
  Ba4 Ba 0.07244 0.71796 0.77883 1.00000
  Ba5 Ba 0.07244 0.71796 0.22117 1.00000
  Np1 Np 0.40858 0.40858 0.00000 1.00000
  H1 H 0.38406 0.95204 0.50000 1.00000
  H2 H 0.95204 0.38406 0.50000 1.00000
  N1 N 0.61011 0.61011 0.21475 1.00000
  N2 N 0.61011 0.61011 0.78525 1.00000
  N3 N 0.06099 0.38514 0.00000 1.00000
  N4 N 0.38514 0.06099 0.00000 1.00000
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