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Np(GaO3)2

Alexandria ALEX

Alex-ID: agm005648314 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Np(GaO3)2
Alex-ID
agm005648314
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
211.32
ų
Cell a
4.7764
Å
Cell b
4.7764
Å
Cell c
9.2629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(GaO3)2
Np
2.00 · 11.1%
Ga
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-2.6374
eV/atom
Corrected total energy
-144.9710
eV
Raw total energy
-136.5435
eV

Electronic Structure

Indirect band gap
0.2624
eV
Direct band gap
0.2726
eV
DOS at Fermi level
4.4476
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

NpO3 Ga2O3

Computed at

2023-07-09 00:58:50.138417

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: agm005648314).

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 agm005648314
data_agm005648314
_cell_length_a     4.77638
_cell_length_b     4.77638
_cell_length_c     9.26291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.32234
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.33530 1.00000
  Ga2 Ga 0.50000 0.50000 0.66470 1.00000
  Ga3 Ga 0.00000 0.00000 0.16470 1.00000
  Ga4 Ga 0.00000 0.00000 0.83530 1.00000
  O1 O 0.69801 0.69801 0.17063 1.00000
  O2 O 0.69801 0.69801 0.82937 1.00000
  O3 O 0.68806 0.68806 0.50000 1.00000
  O4 O 0.81194 0.18806 0.00000 1.00000
  O5 O 0.80199 0.19801 0.32937 1.00000
  O6 O 0.80199 0.19801 0.67063 1.00000
  O7 O 0.19801 0.80199 0.32937 1.00000
  O8 O 0.19801 0.80199 0.67063 1.00000
  O9 O 0.18806 0.81194 0.00000 1.00000
  O10 O 0.31194 0.31194 0.50000 1.00000
  O11 O 0.30199 0.30199 0.17063 1.00000
  O12 O 0.30199 0.30199 0.82937 1.00000
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