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Na3NpSc2Nb2O12

Alexandria ALEX

Alex-ID: agm010714522 · Space group: P1 (#1)

Basic Information

Formula
Na3NpSc2Nb2O12
Alex-ID
agm010714522
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.60
ų
Cell a
5.4536
Å
Cell b
5.6919
Å
Cell c
8.0413
Å
α angle
89.61
°
β angle
89.51
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpSc2Nb2O12
Na
3.00 · 15.0%
Np
1.00 · 5.0%
Sc
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-3.1195
eV/atom
Corrected total energy
-171.5894
eV
Raw total energy
-163.1620
eV

Electronic Structure

Indirect band gap
0.2869
eV
Direct band gap
0.3076
eV
DOS at Fermi level
1.5070
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Na2NpO4 NaNbO3 NpO2 Sc2O3

Computed at

2024-04-23 00:41:07.714284

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: agm010714522).

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 agm010714522
data_agm010714522
_cell_length_a     5.45362
_cell_length_b     5.69189
_cell_length_c     8.04135
_cell_angle_alpha  89.60678
_cell_angle_beta   89.51125
_cell_angle_gamma  89.78507
_cell_volume       249.59807
_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
  Na1 Na 0.51601 0.54727 0.25209 1.00000
  Na2 Na 0.99328 0.01042 0.24673 1.00000
  Na3 Na 0.48302 0.45311 0.74945 1.00000
  Np1 Np 0.01106 0.90405 0.74944 1.00000
  Sc1 Sc 0.50503 0.00255 0.00004 1.00000
  Sc2 Sc 0.00118 0.48157 0.49525 1.00000
  Nb1 Nb 0.50716 0.00963 0.48415 1.00000
  Nb2 Nb 0.99471 0.48234 0.01798 1.00000
  O1 O 0.41834 0.96588 0.25803 1.00000
  O2 O 0.10002 0.47183 0.24329 1.00000
  O3 O 0.64567 0.03071 0.74899 1.00000
  O4 O 0.89750 0.55764 0.75068 1.00000
  O5 O 0.81475 0.79916 0.02846 1.00000
  O6 O 0.68184 0.30004 0.45362 1.00000
  O7 O 0.19915 0.18844 0.57394 1.00000
  O8 O 0.27052 0.72819 0.92802 1.00000
  O9 O 0.18336 0.21024 0.92978 1.00000
  O10 O 0.27955 0.73348 0.57102 1.00000
  O11 O 0.79973 0.80850 0.47295 1.00000
  O12 O 0.69813 0.31495 0.04609 1.00000
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