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BaNpHN2

Alexandria ALEX

Alex-ID: agm007204589 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaNpHN2
Alex-ID
agm007204589
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
213.90
ų
Cell a
4.2534
Å
Cell b
6.3813
Å
Cell c
8.1760
Å
α angle
74.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNpHN2
Ba
2.00 · 20.0%
Np
2.00 · 20.0%
H
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.9043
eV/atom
Corrected total energy
-77.0595
eV
Raw total energy
-77.0595
eV

Electronic Structure

Indirect band gap
0.0382
eV
Direct band gap
0.1053
eV
DOS at Fermi level
10.3074
Total magnetisation
4.0006
μB

Additional Information

Prototype ID

ABCD2_1521_spg11

Decomposition

Ba3Np2H2N5 Np2N3 BaH2

Computed at

2024-03-26 12:55:58.717396

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: agm007204589).

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 agm007204589
data_agm007204589
_cell_length_a     4.25343
_cell_length_b     6.38132
_cell_length_c     8.17605
_cell_angle_alpha  74.55210
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.90105
_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 0.75000 0.33023 0.84710 1.00000
  Ba2 Ba 0.25000 0.66977 0.15290 1.00000
  Np1 Np 0.25000 0.87431 0.65414 1.00000
  Np2 Np 0.75000 0.12569 0.34586 1.00000
  H1 H 0.75000 0.96044 0.13815 1.00000
  H2 H 0.25000 0.03956 0.86185 1.00000
  N1 N 0.75000 0.85170 0.52821 1.00000
  N2 N 0.75000 0.39027 0.17394 1.00000
  N3 N 0.25000 0.60973 0.82606 1.00000
  N4 N 0.25000 0.14830 0.47179 1.00000
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