Navigation

HEAS Data Platform · Materials Science Database

NpMn2AlH8

Alexandria ALEX

Alex-ID: agm007432273 · Space group: P-1 (#2)

Basic Information

Formula
NpMn2AlH8
Alex-ID
agm007432273
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
93.15
ų
Cell a
4.3055
Å
Cell b
4.1462
Å
Cell c
5.4466
Å
α angle
80.46
°
β angle
81.33
°
γ angle
98.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn2AlH8
Np
1.00 · 8.3%
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-62.2174
eV
Raw total energy
-62.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.2495
Total magnetisation
2.3253
μB

Additional Information

Prototype ID

ABC2D8_1077_spg2

Decomposition

NpMnH5 Mn4H3 MnAl2H7 NpH3

Computed at

2024-02-09 05:32:22

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: agm007432273).

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 agm007432273
data_agm007432273
_cell_length_a     4.30553
_cell_length_b     4.14623
_cell_length_c     5.44659
_cell_angle_alpha  80.45588
_cell_angle_beta   81.32680
_cell_angle_gamma  98.95212
_cell_volume       93.14763
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.08904 0.58604 0.72655 1.00000
  Mn2 Mn 0.91096 0.41396 0.27345 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17349 0.16733 0.24270 1.00000
  H2 H 0.24034 0.67384 0.98800 1.00000
  H3 H 0.67921 0.68970 0.21404 1.00000
  H4 H 0.82651 0.83267 0.75730 1.00000
  H5 H 0.75966 0.32616 0.01200 1.00000
  H6 H 0.32079 0.31030 0.78596 1.00000
  H7 H 0.78457 0.52069 0.55617 1.00000
  H8 H 0.21543 0.47931 0.44383 1.00000
Get direct link