Np2(Si3Ir)3

Alexandria ALEX

Alex-ID: agm005623979 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Np2(Si3Ir)3

Alex-ID

agm005623979

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

441.38

Å³

Cell a

7.1852

Cell b

7.1852

Cell c

10.6024

α angle

90.91

β angle

109.60

γ angle

118.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np2(Si3Ir)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.1580

eV/atom

Formation energy

-0.3394

eV/atom

Corrected total energy

-212.0477

Raw total energy

-212.0477

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

35.9201

Total magnetisation

16.0360

μB

Additional Information

Prototype ID

A2B3C9_280_spg15

Decomposition

Si5Ir3 NpSi3Ir Si

Computed at

2023-06-15 01:06:01.613737

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: agm005623979).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005623979
data_agm005623979
_cell_length_a     7.18524
_cell_length_b     7.18524
_cell_length_c     10.60236
_cell_angle_alpha  90.91076
_cell_angle_beta   109.60239
_cell_angle_gamma  118.78366
_cell_volume       441.38023
_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 0.30943 0.25389 0.74969 1.00000
  Np2 Np 0.69057 0.74611 0.25031 1.00000
  Np3 Np 0.00419 0.55973 0.75031 1.00000
  Np4 Np 0.99581 0.44027 0.24969 1.00000
  Si1 Si 0.46648 0.91600 0.76034 1.00000
  Si2 Si 0.53352 0.08400 0.23966 1.00000
  Si3 Si 0.65566 0.70614 0.73966 1.00000
  Si4 Si 0.34434 0.29386 0.26034 1.00000
  Si5 Si 0.44274 0.63195 0.93899 1.00000
  Si6 Si 0.55726 0.36805 0.06101 1.00000
  Si7 Si 0.19296 0.50376 0.56101 1.00000
  Si8 Si 0.80704 0.49624 0.43899 1.00000
  Si9 Si 0.87721 0.12721 0.75000 1.00000
  Si10 Si 0.12279 0.87279 0.25000 1.00000
  Si11 Si 0.12120 0.98614 0.92514 1.00000
  Si12 Si 0.87880 0.01386 0.07486 1.00000
  Si13 Si 0.56100 0.19606 0.57486 1.00000
  Si14 Si 0.43900 0.80394 0.42514 1.00000
  Si15 Si 0.87502 0.86032 0.56844 1.00000
  Si16 Si 0.12498 0.13968 0.43156 1.00000
  Si17 Si 0.79188 0.30658 0.93156 1.00000
  Si18 Si 0.20812 0.69342 0.06844 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.79906 0.14716 0.46804 1.00000
  Ir4 Ir 0.20094 0.85284 0.53196 1.00000
  Ir5 Ir 0.17912 0.33103 0.03196 1.00000
  Ir6 Ir 0.82088 0.66897 0.96804 1.00000

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