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Np2BeH8

Alexandria ALEX

Alex-ID: agm081982953 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Np2BeH8
Alex-ID
agm081982953
Elements
3
Sites
22
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
184.52
ų
Cell a
4.0989
Å
Cell b
5.9206
Å
Cell c
7.6036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2BeH8
Np
4.00 · 18.2%
Be
2.00 · 9.1%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-115.2698
eV
Raw total energy
-115.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
19.0554
Total magnetisation
15.9458
μB

Additional Information

Prototype ID

AB2C8_180_spg4

Decomposition

BeH2 NpH3

Computed at

2025-05-27 06:51:10

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: agm081982953).

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 agm081982953
data_agm081982953
_cell_length_a     4.09887
_cell_length_b     5.92059
_cell_length_c     7.60364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.52342
_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 0.00000 0.62752 0.74585 1.00000
  Np2 Np 0.00000 0.37248 0.25415 1.00000
  Np3 Np 0.50000 0.87248 0.24585 1.00000
  Np4 Np 0.50000 0.12752 0.75415 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26923 0.86663 0.91410 1.00000
  H2 H 0.73077 0.13337 0.08590 1.00000
  H3 H 0.00000 0.25121 0.87040 1.00000
  H4 H 0.00000 0.74879 0.12960 1.00000
  H5 H 0.50000 0.24879 0.37040 1.00000
  H6 H 0.50000 0.75121 0.62960 1.00000
  H7 H 0.23077 0.63337 0.41410 1.00000
  H8 H 0.76923 0.36663 0.58590 1.00000
  H9 H 0.50000 0.48206 0.84163 1.00000
  H10 H 0.50000 0.51794 0.15837 1.00000
  H11 H 0.00000 0.01794 0.34163 1.00000
  H12 H 0.00000 0.98206 0.65837 1.00000
  H13 H 0.73077 0.86663 0.91410 1.00000
  H14 H 0.26923 0.13337 0.08590 1.00000
  H15 H 0.23077 0.36663 0.58590 1.00000
  H16 H 0.76923 0.63337 0.41410 1.00000
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