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Np2BeB2Ir5

Alexandria ALEX

Alex-ID: agm005138117 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Np2BeB2Ir5
Alex-ID
agm005138117
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
278.98
ų
Cell a
2.8995
Å
Cell b
9.8090
Å
Cell c
9.8090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2BeB2Ir5
Np
4.00 · 20.0%
Be
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.3475
eV/atom
Corrected total energy
-181.4851
eV
Raw total energy
-181.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6269
Total magnetisation
13.7385
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Np3B2Ir7 BeIr NpB4 Be2Ir

Computed at

2022-07-14 16:21:50.815439

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: agm005138117).

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 agm005138117
data_agm005138117
_cell_length_a     2.89951
_cell_length_b     9.80895
_cell_length_c     9.80895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.97779
_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 0.68357 0.18357 1.00000
  Np2 Np 0.00000 0.31643 0.81643 1.00000
  Np3 Np 0.00000 0.18357 0.31643 1.00000
  Np4 Np 0.00000 0.81643 0.68357 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12551 0.62551 1.00000
  B2 B 0.00000 0.87449 0.37449 1.00000
  B3 B 0.00000 0.62551 0.87449 1.00000
  B4 B 0.00000 0.37449 0.12551 1.00000
  Ir1 Ir 0.50000 0.20815 0.05643 1.00000
  Ir2 Ir 0.50000 0.79185 0.94357 1.00000
  Ir3 Ir 0.50000 0.05643 0.79185 1.00000
  Ir4 Ir 0.50000 0.70815 0.44357 1.00000
  Ir5 Ir 0.50000 0.94357 0.20815 1.00000
  Ir6 Ir 0.50000 0.29185 0.55643 1.00000
  Ir7 Ir 0.50000 0.55643 0.70815 1.00000
  Ir8 Ir 0.50000 0.44357 0.29185 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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