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NpBe2(NiO3)2

Alexandria ALEX

Alex-ID: agm004579652 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
NpBe2(NiO3)2
Alex-ID
agm004579652
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
132.19
ų
Cell a
5.1722
Å
Cell b
5.1722
Å
Cell c
5.7056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBe2(NiO3)2
Np
1.00 · 9.1%
Be
2.00 · 18.2%
Ni
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
-2.1263
eV/atom
Corrected total energy
-85.0991
eV
Raw total energy
-76.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2309
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_301_spg147

Decomposition

NpNiO4 BeO Ni

Computed at

2022-06-23 07:24:50.955646

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: agm004579652).

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 agm004579652
data_agm004579652
_cell_length_a     5.17222
_cell_length_b     5.17222
_cell_length_c     5.70562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.18663
_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 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.78213 1.00000
  Be2 Be 0.66667 0.33333 0.21787 1.00000
  Ni1 Ni 0.33333 0.66667 0.33691 1.00000
  Ni2 Ni 0.66667 0.33333 0.66309 1.00000
  O1 O 0.33044 0.36685 0.76675 1.00000
  O2 O 0.03641 0.66956 0.76675 1.00000
  O3 O 0.63315 0.96359 0.76675 1.00000
  O4 O 0.66956 0.63315 0.23325 1.00000
  O5 O 0.96359 0.33044 0.23325 1.00000
  O6 O 0.36685 0.03641 0.23325 1.00000
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