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Np2Be4Ir5

Alexandria ALEX

Alex-ID: agm005667315 · Space group: Fmmm (#69)

Basic Information

Formula
Np2Be4Ir5
Alex-ID
agm005667315
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
163.37
ų
Cell a
5.6325
Å
Cell b
5.5012
Å
Cell c
6.7529
Å
α angle
77.67
°
β angle
65.35
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Be4Ir5
Np
2.00 · 18.2%
Be
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-89.5520
eV
Raw total energy
-89.5520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.1527
Total magnetisation
6.8151
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

BeIr Np2BeIr3 Be2Ir

Computed at

2023-06-21 10:05:41.397031

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: agm005667315).

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 agm005667315
data_agm005667315
_cell_length_a     5.63247
_cell_length_b     5.50119
_cell_length_c     6.75288
_cell_angle_alpha  77.67265
_cell_angle_beta   65.35204
_cell_angle_gamma  59.20742
_cell_volume       163.36587
_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 0.87352 0.00000 0.25296 1.00000
  Np2 Np 0.12648 1.00000 0.74704 1.00000
  Be1 Be 0.48527 0.29935 0.73010 1.00000
  Be2 Be 0.51473 0.70065 0.26990 1.00000
  Be3 Be 0.21538 0.29935 0.26990 1.00000
  Be4 Be 0.78462 0.70065 0.73010 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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