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Np5ZnB3

Alexandria ALEX

Alex-ID: agm072250342 · Space group: P1 (#1)

Basic Information

Formula
Np5ZnB3
Alex-ID
agm072250342
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.76
ų
Cell a
4.3887
Å
Cell b
5.6962
Å
Cell c
6.1594
Å
α angle
76.67
°
β angle
79.23
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5ZnB3
Np
5.00 · 55.6%
Zn
1.00 · 11.1%
B
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3734
eV/atom
Formation energy
0.1656
eV/atom
Corrected total energy
-84.5241
eV
Raw total energy
-84.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.2747
Total magnetisation
1.4496
μB

Additional Information

Prototype ID

AB3C5_1316_spg1

Decomposition

Np2Zn17 Np NpB2

Computed at

2024-09-23 16:55:49.196916

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: agm072250342).

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 agm072250342
data_agm072250342
_cell_length_a     4.38871
_cell_length_b     5.69621
_cell_length_c     6.15941
_cell_angle_alpha  76.66547
_cell_angle_beta   79.23230
_cell_angle_gamma  68.78102
_cell_volume       138.76068
_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 0.06736 0.76714 0.78697 1.00000
  Np2 Np 0.62636 0.33526 0.38703 1.00000
  Np3 Np 0.11282 0.16048 0.92836 1.00000
  Np4 Np 0.24629 0.13305 0.30849 1.00000
  Np5 Np 0.63099 0.55284 0.97307 1.00000
  Zn1 Zn 0.96658 0.74637 0.26317 1.00000
  B1 B 0.00199 0.46154 0.56680 1.00000
  B2 B 0.62807 0.69545 0.55516 1.00000
  B3 B 0.51469 0.95882 0.66228 1.00000
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