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Np7(MnH)2

Alexandria ALEX

Alex-ID: agm006327675 · Space group: C2/m (#12)

Basic Information

Formula
Np7(MnH)2
Alex-ID
agm006327675
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.54
ų
Cell a
3.4967
Å
Cell b
7.1570
Å
Cell c
7.2968
Å
α angle
90.04
°
β angle
74.28
°
γ angle
77.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np7(MnH)2
Np
7.00 · 63.6%
Mn
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
0.1270
eV/atom
Corrected total energy
-114.0063
eV
Raw total energy
-114.0063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
20.9936
Total magnetisation
0.7408
μB

Additional Information

Prototype ID

A2B2C7_303_spg44

Decomposition

Np Mn NpH3

Computed at

2024-02-24 05:08:30

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: agm006327675).

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 agm006327675
data_agm006327675
_cell_length_a     3.49670
_cell_length_b     7.15699
_cell_length_c     7.29684
_cell_angle_alpha  90.04368
_cell_angle_beta   74.27546
_cell_angle_gamma  77.88776
_cell_volume       171.54029
_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 0.33577 0.39216 0.93898 1.00000
  Np2 Np 0.33236 0.93903 0.39231 1.00000
  Np3 Np 0.66423 0.60784 0.06102 1.00000
  Np4 Np 0.66764 0.06097 0.60769 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Np6 Np 0.71127 0.40966 0.59197 1.00000
  Np7 Np 0.28873 0.59034 0.40803 1.00000
  Mn1 Mn 0.21980 0.77929 0.77916 1.00000
  Mn2 Mn 0.78020 0.22071 0.22084 1.00000
  H1 H 0.01163 0.22235 0.77717 1.00000
  H2 H 0.98837 0.77765 0.22283 1.00000
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