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Np2Mn3Si5

Alexandria ALEX

Alex-ID: agm044312491 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Np2Mn3Si5
Alex-ID
agm044312491
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
302.87
ų
Cell a
8.0882
Å
Cell b
8.0882
Å
Cell c
5.3407
Å
α angle
70.72
°
β angle
70.72
°
γ angle
95.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Mn3Si5
Np
4.00 · 20.0%
Mn
6.00 · 30.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.3841
eV/atom
Corrected total energy
-168.6931
eV
Raw total energy
-168.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.5747
Total magnetisation
11.7855
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

MnSi NpSi

Computed at

2024-10-09 09:18:08.130746

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: agm044312491).

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 agm044312491
data_agm044312491
_cell_length_a     8.08823
_cell_length_b     8.08823
_cell_length_c     5.34070
_cell_angle_alpha  70.71903
_cell_angle_beta   70.71903
_cell_angle_gamma  95.55818
_cell_volume       302.86553
_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 0.41488 0.13519 0.72503 1.00000
  Np2 Np 0.86481 0.58512 0.77497 1.00000
  Np3 Np 0.58512 0.86481 0.27497 1.00000
  Np4 Np 0.13519 0.41488 0.22503 1.00000
  Mn1 Mn 0.44162 0.73829 0.90995 1.00000
  Mn2 Mn 0.26171 0.55838 0.59005 1.00000
  Mn3 Mn 0.55838 0.26171 0.09005 1.00000
  Mn4 Mn 0.73829 0.44162 0.40995 1.00000
  Mn5 Mn 0.00005 0.99995 0.25000 1.00000
  Mn6 Mn 0.99995 0.00005 0.75000 1.00000
  Si1 Si 0.73517 0.91843 0.67314 1.00000
  Si2 Si 0.08157 0.26483 0.82686 1.00000
  Si3 Si 0.26483 0.08157 0.32686 1.00000
  Si4 Si 0.91843 0.73517 0.17314 1.00000
  Si5 Si 0.49999 0.50001 0.25000 1.00000
  Si6 Si 0.50001 0.49999 0.75000 1.00000
  Si7 Si 0.20419 0.79581 0.25000 1.00000
  Si8 Si 0.79581 0.20419 0.75000 1.00000
  Si9 Si 0.79581 0.20419 0.25000 1.00000
  Si10 Si 0.20419 0.79581 0.75000 1.00000
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