Navigation

HEAS Data Platform · Materials Science Database

NpMn2InH8

Alexandria ALEX

Alex-ID: agm007451673 · Space group: C2/m (#12)

Basic Information

Formula
NpMn2InH8
Alex-ID
agm007451673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.83
ų
Cell a
6.2430
Å
Cell b
6.2430
Å
Cell c
4.9402
Å
α angle
64.98
°
β angle
64.98
°
γ angle
37.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn2InH8
Np
1.00 · 8.3%
Mn
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-59.6870
eV
Raw total energy
-59.6870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.1371
Total magnetisation
10.8673
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

MnH2 NpMnH5 In InH2

Computed at

2024-10-15 11:03:58.444423

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: agm007451673).

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 agm007451673
data_agm007451673
_cell_length_a     6.24297
_cell_length_b     6.24297
_cell_length_c     4.94020
_cell_angle_alpha  64.97527
_cell_angle_beta   64.97527
_cell_angle_gamma  37.48512
_cell_volume       104.83263
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.25240 0.25240 0.72619 1.00000
  Mn2 Mn 0.74760 0.74760 0.27381 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.91092 0.91092 0.00230 1.00000
  H2 H 0.69450 0.69450 0.97763 1.00000
  H3 H 0.08908 0.08908 0.99770 1.00000
  H4 H 0.30550 0.30550 0.02237 1.00000
  H5 H 0.58167 0.10556 0.39999 1.00000
  H6 H 0.41833 0.89444 0.60001 1.00000
  H7 H 0.10556 0.58167 0.39999 1.00000
  H8 H 0.89444 0.41833 0.60001 1.00000
Get direct link