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NpBe2O6

Alexandria ALEX

Alex-ID: agm005676901 · Space group: P-1 (#2)

Basic Information

Formula
NpBe2O6
Alex-ID
agm005676901
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.91
ų
Cell a
3.8000
Å
Cell b
5.3864
Å
Cell c
5.6324
Å
α angle
105.19
°
β angle
92.63
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBe2O6
Np
1.00 · 11.1%
Be
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-2.6005
eV/atom
Corrected total energy
-73.5472
eV
Raw total energy
-69.3335
eV

Electronic Structure

Indirect band gap
0.2615
eV
Direct band gap
0.4783
eV
DOS at Fermi level
0.1064
Total magnetisation
1.0058
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

BeO6 NpO3 BeO

Computed at

2023-07-12 08:30:58.683150

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: agm005676901).

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 agm005676901
data_agm005676901
_cell_length_a     3.79999
_cell_length_b     5.38637
_cell_length_c     5.63237
_cell_angle_alpha  105.19340
_cell_angle_beta   92.62906
_cell_angle_gamma  114.22202
_cell_volume       99.90707
_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 0.00000 0.50000 1.00000
  Be1 Be 0.71385 0.52995 0.83695 1.00000
  Be2 Be 0.28615 0.47005 0.16305 1.00000
  O1 O 0.92033 0.82002 0.74784 1.00000
  O2 O 0.76398 0.57486 0.13247 1.00000
  O3 O 0.23602 0.42514 0.86753 1.00000
  O4 O 0.63373 0.24751 0.61100 1.00000
  O5 O 0.36627 0.75249 0.38900 1.00000
  O6 O 0.07967 0.17998 0.25216 1.00000
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