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Li2(NpIr)3

Alexandria ALEX

Alex-ID: agm010054923 · Space group: Cmcm (#63)

Basic Information

Formula
Li2(NpIr)3
Alex-ID
agm010054923
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.00
ų
Cell a
5.6034
Å
Cell b
5.6034
Å
Cell c
13.4754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(NpIr)3
Li
4.00 · 25.0%
Np
6.00 · 37.5%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-0.1237
eV/atom
Corrected total energy
-140.4452
eV
Raw total energy
-140.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
36.2037
Total magnetisation
22.3010
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

NpIr Li

Computed at

2024-03-28 16:15:45

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: agm010054923).

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 agm010054923
data_agm010054923
_cell_length_a     5.60340
_cell_length_b     5.60340
_cell_length_c     13.47544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.84250
_cell_volume       300.00006
_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 0.73526 0.26474 0.41778 1.00000
  Li2 Li 0.26474 0.73526 0.91778 1.00000
  Li3 Li 0.73526 0.26474 0.08222 1.00000
  Li4 Li 0.26474 0.73526 0.58222 1.00000
  Np1 Np 0.57251 0.42749 0.88895 1.00000
  Np2 Np 0.42749 0.57251 0.38895 1.00000
  Np3 Np 0.57251 0.42749 0.61105 1.00000
  Np4 Np 0.42749 0.57251 0.11105 1.00000
  Np5 Np 0.81222 0.18778 0.75000 1.00000
  Np6 Np 0.18778 0.81222 0.25000 1.00000
  Ir1 Ir 0.90189 0.09811 0.93162 1.00000
  Ir2 Ir 0.09811 0.90189 0.43162 1.00000
  Ir3 Ir 0.90189 0.09811 0.56838 1.00000
  Ir4 Ir 0.09811 0.90189 0.06838 1.00000
  Ir5 Ir 0.09602 0.90398 0.75000 1.00000
  Ir6 Ir 0.90398 0.09602 0.25000 1.00000
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