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Np2Mn2Si5Ir

Alexandria ALEX

Alex-ID: agm047345744 · Space group: C2/c (#15)

Basic Information

Formula
Np2Mn2Si5Ir
Alex-ID
agm047345744
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
313.06
ų
Cell a
8.1094
Å
Cell b
8.1094
Å
Cell c
5.5330
Å
α angle
69.91
°
β angle
69.91
°
γ angle
94.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Mn2Si5Ir
Np
4.00 · 20.0%
Mn
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-169.6707
eV
Raw total energy
-169.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
29.8955
Total magnetisation
9.4851
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Np2Si5Ir3 NpSi MnSi

Computed at

2024-11-01 07:32:54.014625

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: agm047345744).

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 agm047345744
data_agm047345744
_cell_length_a     8.10937
_cell_length_b     8.10937
_cell_length_c     5.53302
_cell_angle_alpha  69.91260
_cell_angle_beta   69.91260
_cell_angle_gamma  94.37843
_cell_volume       313.05670
_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 0.41479 0.13600 0.22543 1.00000
  Np2 Np 0.86400 0.58521 0.27457 1.00000
  Np3 Np 0.58521 0.86400 0.77457 1.00000
  Np4 Np 0.13600 0.41479 0.72543 1.00000
  Mn1 Mn 0.44471 0.73650 0.42807 1.00000
  Mn2 Mn 0.26350 0.55529 0.07193 1.00000
  Mn3 Mn 0.55529 0.26350 0.57193 1.00000
  Mn4 Mn 0.73650 0.44471 0.92807 1.00000
  Si1 Si 0.72589 0.92326 0.17319 1.00000
  Si2 Si 0.07674 0.27411 0.32681 1.00000
  Si3 Si 0.27411 0.07674 0.82681 1.00000
  Si4 Si 0.92326 0.72589 0.67319 1.00000
  Si5 Si 0.50471 0.49529 0.75000 1.00000
  Si6 Si 0.49529 0.50471 0.25000 1.00000
  Si7 Si 0.20839 0.79161 0.75000 1.00000
  Si8 Si 0.79161 0.20839 0.25000 1.00000
  Si9 Si 0.78459 0.21541 0.75000 1.00000
  Si10 Si 0.21541 0.78459 0.25000 1.00000
  Ir1 Ir 0.99964 0.00036 0.75000 1.00000
  Ir2 Ir 0.00036 0.99964 0.25000 1.00000
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