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Np6Mn8Ru

Alexandria ALEX

Alex-ID: agm072000649 · Space group: P-1 (#2)

Basic Information

Formula
Np6Mn8Ru
Alex-ID
agm072000649
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.78
ų
Cell a
7.2303
Å
Cell b
6.6429
Å
Cell c
6.1053
Å
α angle
63.84
°
β angle
65.37
°
γ angle
62.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Mn8Ru
Np
6.00 · 40.0%
Mn
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.2054
eV/atom
Corrected total energy
-157.1955
eV
Raw total energy
-157.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
27.6046
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_132_spg148

Decomposition

Np2Ru Np Mn

Computed at

2024-10-07 01:41:49.812480

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: agm072000649).

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 agm072000649
data_agm072000649
_cell_length_a     7.23032
_cell_length_b     6.64287
_cell_length_c     6.10528
_cell_angle_alpha  63.83602
_cell_angle_beta   65.37183
_cell_angle_gamma  62.40703
_cell_volume       224.77914
_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 0.35140 0.68475 0.56980 1.00000
  Np2 Np 0.08247 0.66241 0.41019 1.00000
  Np3 Np 0.86885 0.70275 0.84774 1.00000
  Np4 Np 0.64860 0.31525 0.43020 1.00000
  Np5 Np 0.91753 0.33759 0.58981 1.00000
  Np6 Np 0.13115 0.29725 0.15226 1.00000
  Mn1 Mn 0.23751 0.20502 0.79035 1.00000
  Mn2 Mn 0.76249 0.79498 0.20965 1.00000
  Mn3 Mn 0.59330 0.85843 0.66580 1.00000
  Mn4 Mn 0.15163 0.83185 0.96847 1.00000
  Mn5 Mn 0.42289 0.83834 0.14868 1.00000
  Mn6 Mn 0.40670 0.14157 0.33420 1.00000
  Mn7 Mn 0.84837 0.16815 0.03153 1.00000
  Mn8 Mn 0.57711 0.16166 0.85132 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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