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Ba2NpH8Au

Alexandria ALEX

Alex-ID: agm007266944 · Space group: Cm (#8)

Basic Information

Formula
Ba2NpH8Au
Alex-ID
agm007266944
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.30
ų
Cell a
3.9885
Å
Cell b
7.2649
Å
Cell c
6.4060
Å
α angle
96.39
°
β angle
89.94
°
γ angle
105.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpH8Au
Ba
2.00 · 16.7%
Np
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-50.2029
eV
Raw total energy
-50.2029
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0148
eV
DOS at Fermi level
7.5953
Total magnetisation
4.0025
μB

Additional Information

Prototype ID

ABC2D8_2017_spg8

Decomposition

Ba2(H2Au)3 BaH2 H2 NpH3

Computed at

2025-05-28 04:42:32

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: agm007266944).

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 agm007266944
data_agm007266944
_cell_length_a     3.98851
_cell_length_b     7.26487
_cell_length_c     6.40605
_cell_angle_alpha  96.38626
_cell_angle_beta   89.94276
_cell_angle_gamma  105.93664
_cell_volume       177.29502
_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 0.66030 0.23636 0.05248 1.00000
  Ba2 Ba 0.34649 0.61069 0.61552 1.00000
  Np1 Np 0.08522 0.08645 0.51935 1.00000
  H1 H 0.18812 0.29192 0.81529 1.00000
  H2 H 0.82844 0.57820 0.91727 1.00000
  H3 H 0.69388 0.30347 0.56699 1.00000
  H4 H 0.05322 0.02117 0.16146 1.00000
  H5 H 0.20217 0.32040 0.31534 1.00000
  H6 H 0.54899 0.01339 0.35957 1.00000
  H7 H 0.54029 0.99693 0.69538 1.00000
  H8 H 0.92157 0.76021 0.40308 1.00000
  Au1 Au 0.93127 0.78078 0.07828 1.00000
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