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NpBe2SiH2

Alexandria ALEX

Alex-ID: agm004746571 · Space group: P2_1/m (#11)

Basic Information

Formula
NpBe2SiH2
Alex-ID
agm004746571
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
129.20
ų
Cell a
4.2788
Å
Cell b
5.4080
Å
Cell c
6.5617
Å
α angle
121.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBe2SiH2
Np
2.00 · 16.7%
Be
4.00 · 33.3%
Si
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3301
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-63.8020
eV
Raw total energy
-63.8020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.1330
Total magnetisation
4.6605
μB

Additional Information

Prototype ID

ABC2D2_228_spg11

Decomposition

NpBeSiH BeH2 Be

Computed at

2022-07-11 22:13:23.681785

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: agm004746571).

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 agm004746571
data_agm004746571
_cell_length_a     4.27876
_cell_length_b     5.40799
_cell_length_c     6.56173
_cell_angle_alpha  121.68457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.20445
_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 0.14695 0.59036 1.00000
  Np2 Np 0.25000 0.85305 0.40964 1.00000
  Be1 Be 0.49632 0.15744 0.18636 1.00000
  Be2 Be 0.00368 0.15744 0.18636 1.00000
  Be3 Be 0.99632 0.84256 0.81364 1.00000
  Be4 Be 0.50368 0.84256 0.81364 1.00000
  Si1 Si 0.25000 0.29023 0.94421 1.00000
  Si2 Si 0.75000 0.70977 0.05579 1.00000
  H1 H 0.25000 0.22697 0.37991 1.00000
  H2 H 0.25000 0.64281 0.66230 1.00000
  H3 H 0.75000 0.77303 0.62009 1.00000
  H4 H 0.75000 0.35719 0.33770 1.00000
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