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NpBeH4

Alexandria ALEX

Alex-ID: agm007364451 · Space group: P2_1/m (#11)

Basic Information

Formula
NpBeH4
Alex-ID
agm007364451
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
97.09
ų
Cell a
4.3212
Å
Cell b
3.9494
Å
Cell c
5.7429
Å
α angle
82.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBeH4
Np
2.00 · 16.7%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.2010
eV/atom
Corrected total energy
-61.6641
eV
Raw total energy
-61.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
15.8605
Total magnetisation
8.3894
μB

Additional Information

Prototype ID

ABC4_1129_spg36

Decomposition

BeH2 NpBe13 NpH3

Computed at

2024-02-09 05:20:03

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: agm007364451).

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 agm007364451
data_agm007364451
_cell_length_a     4.32117
_cell_length_b     3.94940
_cell_length_c     5.74291
_cell_angle_alpha  82.16887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.09460
_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 0.75000 0.25584 0.77156 1.00000
  Np2 Np 0.25000 0.74416 0.22844 1.00000
  Be1 Be 0.75000 0.20398 0.28950 1.00000
  Be2 Be 0.25000 0.79602 0.71050 1.00000
  H1 H 0.01229 0.24558 0.11578 1.00000
  H2 H 0.51229 0.75442 0.88422 1.00000
  H3 H 0.48771 0.24558 0.11578 1.00000
  H4 H 0.98771 0.75442 0.88422 1.00000
  H5 H 0.25000 0.46755 0.61903 1.00000
  H6 H 0.75000 0.53245 0.38097 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
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