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Np5Mn2H

Alexandria ALEX

Alex-ID: agm006409331 · Space group: P2_1/m (#11)

Basic Information

Formula
Np5Mn2H
Alex-ID
agm006409331
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.49
ų
Cell a
11.6652
Å
Cell b
4.4644
Å
Cell c
5.2175
Å
α angle
63.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Mn2H
Np
10.00 · 62.5%
Mn
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
0.1766
eV/atom
Corrected total energy
-169.7399
eV
Raw total energy
-169.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
32.8938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_416_spg63

Decomposition

Np Mn NpH3

Computed at

2024-03-01 23:50:36.991831

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: agm006409331).

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 agm006409331
data_agm006409331
_cell_length_a     11.66520
_cell_length_b     4.46438
_cell_length_c     5.21753
_cell_angle_alpha  63.65157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.48924
_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 0.12236 0.70859 0.09364 1.00000
  Np2 Np 0.37764 0.70859 0.09364 1.00000
  Np3 Np 0.60220 0.93390 0.61658 1.00000
  Np4 Np 0.89780 0.93390 0.61658 1.00000
  Np5 Np 0.75000 0.35913 0.26859 1.00000
  Np6 Np 0.25000 0.64087 0.73141 1.00000
  Np7 Np 0.39780 0.06610 0.38342 1.00000
  Np8 Np 0.10220 0.06610 0.38342 1.00000
  Np9 Np 0.87764 0.29141 0.90636 1.00000
  Np10 Np 0.62236 0.29141 0.90636 1.00000
  Mn1 Mn 0.55458 0.61758 0.26460 1.00000
  Mn2 Mn 0.94542 0.61758 0.26460 1.00000
  Mn3 Mn 0.44542 0.38242 0.73540 1.00000
  Mn4 Mn 0.05458 0.38242 0.73540 1.00000
  H1 H 0.25000 0.10421 0.08390 1.00000
  H2 H 0.75000 0.89579 0.91610 1.00000
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