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HEAS Data Platform · Materials Science Database

Np3B4Ir11

Alexandria ALEX

Alex-ID: agm005580403 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Np3B4Ir11
Alex-ID
agm005580403
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
269.48
ų
Cell a
5.4278
Å
Cell b
5.4278
Å
Cell c
10.5619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3B4Ir11
Np
3.00 · 16.7%
B
4.00 · 22.2%
Ir
11.00 · 61.1%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.3531
eV/atom
Corrected total energy
-169.3579
eV
Raw total energy
-169.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
32.6122
Total magnetisation
9.2309
μB

Additional Information

Prototype ID

A3B4C11_2_spg191

Decomposition

Np2(B2Ir3)3 Np3B2Ir7 Ir

Computed at

2023-06-08 12:51:26.639108

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: agm005580403).

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 agm005580403
data_agm005580403
_cell_length_a     5.42782
_cell_length_b     5.42782
_cell_length_c     10.56188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.47720
_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 0.65385 1.00000
  Np2 Np 0.00000 0.00000 0.34615 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  B1 B 0.66667 0.33333 0.64832 1.00000
  B2 B 0.33333 0.66667 0.64832 1.00000
  B3 B 0.33333 0.66667 0.35168 1.00000
  B4 B 0.66667 0.33333 0.35168 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.20825 1.00000
  Ir4 Ir 0.50000 0.00000 0.20825 1.00000
  Ir5 Ir 0.50000 0.50000 0.20825 1.00000
  Ir6 Ir 0.00000 0.50000 0.79175 1.00000
  Ir7 Ir 0.50000 0.00000 0.79175 1.00000
  Ir8 Ir 0.50000 0.50000 0.79175 1.00000
  Ir9 Ir 0.66667 0.33333 0.00000 1.00000
  Ir10 Ir 0.33333 0.66667 0.00000 1.00000
  Ir11 Ir 0.00000 0.50000 0.50000 1.00000
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