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Np(BIr2)3

Alexandria ALEX

Alex-ID: agm006095232 · Space group: P1 (#1)

Basic Information

Formula
Np(BIr2)3
Alex-ID
agm006095232
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.15
ų
Cell a
5.4503
Å
Cell b
5.4676
Å
Cell c
5.9719
Å
α angle
84.43
°
β angle
115.87
°
γ angle
120.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(BIr2)3
Np
1.00 · 10.0%
B
3.00 · 30.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-88.9872
eV
Raw total energy
-88.9872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.3637
Total magnetisation
2.7355
μB

Additional Information

Prototype ID

AB3C6_1083_spg1

Decomposition

Np2(B2Ir3)3 Ir

Computed at

2023-09-07 10:37:15

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: agm006095232).

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 agm006095232
data_agm006095232
_cell_length_a     5.45035
_cell_length_b     5.46763
_cell_length_c     5.97190
_cell_angle_alpha  84.43112
_cell_angle_beta   115.86614
_cell_angle_gamma  120.52309
_cell_volume       136.15330
_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 0.94798 0.95861 0.93519 1.00000
  B1 B 0.59847 0.24072 0.96118 1.00000
  B2 B 0.34078 0.71165 0.96544 1.00000
  B3 B 0.35219 0.27364 0.40536 1.00000
  Ir1 Ir 0.29997 0.40050 0.70427 1.00000
  Ir2 Ir 0.10342 0.49420 0.21986 1.00000
  Ir3 Ir 0.61182 0.03365 0.28778 1.00000
  Ir4 Ir 0.27624 0.90212 0.59020 1.00000
  Ir5 Ir 0.82865 0.43367 0.70469 1.00000
  Ir6 Ir 0.64047 0.55124 0.22603 1.00000
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