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Np2MnHN3

Alexandria ALEX

Alex-ID: agm006739735 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Np2MnHN3
Alex-ID
agm006739735
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
76.52
ų
Cell a
3.4130
Å
Cell b
3.7498
Å
Cell c
6.4944
Å
α angle
106.78
°
β angle
105.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnHN3
Np
2.00 · 28.6%
H
1.00 · 14.3%
Mn
1.00 · 14.3%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0502
eV/atom
Corrected total energy
-69.4997
eV
Raw total energy
-69.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.4598
Total magnetisation
4.4994
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

Np2MnHN3

Computed at

2024-01-02 22:11:59.847653

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: agm006739735).

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 agm006739735
data_agm006739735
_cell_length_a     3.41304
_cell_length_b     3.74982
_cell_length_c     6.49442
_cell_angle_alpha  106.77987
_cell_angle_beta   105.23430
_cell_angle_gamma  90.00000
_cell_volume       76.52268
_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 0.64310 0.64309 0.28619 1.00000
  Np2 Np 0.35690 0.35691 0.71381 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.17014 0.17014 0.34027 1.00000
  N3 N 0.82986 0.82986 0.65973 1.00000
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