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Np2MnRu3

Alexandria ALEX

Alex-ID: agm034505826 · Space group: C2/m (#12)

Basic Information

Formula
Np2MnRu3
Alex-ID
agm034505826
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.20
ų
Cell a
4.5028
Å
Cell b
4.5028
Å
Cell c
11.6721
Å
α angle
90.20
°
β angle
89.80
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnRu3
Np
4.00 · 33.3%
Mn
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-125.2315
eV
Raw total energy
-125.2315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.8883
Total magnetisation
8.2440
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Np2Ru Mn NpRu3

Computed at

2025-04-14 04:53:23

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: agm034505826).

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 agm034505826
data_agm034505826
_cell_length_a     4.50283
_cell_length_b     4.50283
_cell_length_c     11.67209
_cell_angle_alpha  90.20239
_cell_angle_beta   89.79761
_cell_angle_gamma  118.89102
_cell_volume       207.20130
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.32511 0.67489 0.32607 1.00000
  Np3 Np 0.67489 0.32511 0.67393 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.34208 0.65792 0.84466 1.00000
  Mn2 Mn 0.65792 0.34208 0.15534 1.00000
  Ru1 Ru 0.30763 0.69237 0.07468 1.00000
  Ru2 Ru 0.65193 0.34807 0.38630 1.00000
  Ru3 Ru 0.99799 0.00201 0.75413 1.00000
  Ru4 Ru 0.00201 0.99799 0.24587 1.00000
  Ru5 Ru 0.34807 0.65193 0.61370 1.00000
  Ru6 Ru 0.69237 0.30763 0.92532 1.00000
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