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Li(NpIr2)2

Alexandria ALEX

Alex-ID: agm005898693 · Space group: Fmmm (#69)

Basic Information

Formula
Li(NpIr2)2
Alex-ID
agm005898693
Elements
3
Sites
14
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
256.23
ų
Cell a
7.9656
Å
Cell b
5.7238
Å
Cell c
6.3065
Å
α angle
116.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NpIr2)2
Li
2.00 · 14.3%
Np
4.00 · 28.6%
Ir
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
-0.0933
eV/atom
Corrected total energy
-127.7846
eV
Raw total energy
-127.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.9578
Total magnetisation
10.5191
μB

Additional Information

Prototype ID

AB2C4_2495_spg69

Decomposition

LiNp2Ir3 Li2Ir NpIr2

Computed at

2023-10-13 18:49:07

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: agm005898693).

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 agm005898693
data_agm005898693
_cell_length_a     7.96561
_cell_length_b     5.72385
_cell_length_c     6.30654
_cell_angle_alpha  116.98791
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.22739
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.63692 0.27385 1.00000
  Np2 Np 0.00000 0.36308 0.72615 1.00000
  Np3 Np 0.50000 0.86308 0.72616 1.00000
  Np4 Np 0.50000 0.13692 0.27384 1.00000
  Ir1 Ir 0.75070 0.74871 0.00000 1.00000
  Ir2 Ir 0.74999 0.49917 0.50000 1.00000
  Ir3 Ir 0.74999 0.99917 0.50000 1.00000
  Ir4 Ir 0.74930 0.24872 0.00000 1.00000
  Ir5 Ir 0.25070 0.75128 1.00000 1.00000
  Ir6 Ir 0.25001 0.00083 0.50000 1.00000
  Ir7 Ir 0.25001 0.50083 0.50000 1.00000
  Ir8 Ir 0.24930 0.25129 1.00000 1.00000
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