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Np4Sb3O2

Alexandria ALEX

Alex-ID: agm005674370 · Space group: C2/m (#12)

Basic Information

Formula
Np4Sb3O2
Alex-ID
agm005674370
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.29
ų
Cell a
3.9795
Å
Cell b
6.9767
Å
Cell c
8.3672
Å
α angle
70.53
°
β angle
76.24
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sb3O2
Np
4.00 · 44.4%
Sb
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.3309
eV/atom
Corrected total energy
-86.0247
eV
Raw total energy
-84.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
31.4588
Total magnetisation
-0.5821
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Np2Sb Np2SbO2 Np4Sb5

Computed at

2023-06-27 20:17:11.076517

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: agm005674370).

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 agm005674370
data_agm005674370
_cell_length_a     3.97946
_cell_length_b     6.97672
_cell_length_c     8.36717
_cell_angle_alpha  70.53491
_cell_angle_beta   76.24314
_cell_angle_gamma  73.42945
_cell_volume       207.29273
_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 0.30224 0.28194 0.11358 1.00000
  Np2 Np 0.69776 0.71806 0.88642 1.00000
  Np3 Np 0.11824 0.17271 0.59081 1.00000
  Np4 Np 0.88176 0.82729 0.40919 1.00000
  Sb1 Sb 0.39952 0.50150 0.69947 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.60048 0.49850 0.30053 1.00000
  O1 O 0.30599 0.01920 0.36882 1.00000
  O2 O 0.69401 0.98080 0.63118 1.00000
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