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Np6MnFe2H

Alexandria ALEX

Alex-ID: agm007255876 · Space group: P1 (#1)

Basic Information

Formula
Np6MnFe2H
Alex-ID
agm007255876
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.94
ų
Cell a
4.9676
Å
Cell b
4.6121
Å
Cell c
8.9495
Å
α angle
93.49
°
β angle
125.32
°
γ angle
105.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6MnFe2H
Np
6.00 · 60.0%
Mn
1.00 · 10.0%
Fe
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-105.3945
eV
Raw total energy
-105.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.3041
Total magnetisation
1.0636
μB

Additional Information

Prototype ID

ABC2D6_476_spg1

Decomposition

NpFe NpH3 Np Mn

Computed at

2024-04-17 23:13:34.393075

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: agm007255876).

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 agm007255876
data_agm007255876
_cell_length_a     4.96761
_cell_length_b     4.61208
_cell_length_c     8.94952
_cell_angle_alpha  93.49330
_cell_angle_beta   125.31630
_cell_angle_gamma  105.58405
_cell_volume       154.93951
_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 0.41620 0.34370 0.42829 1.00000
  Np2 Np 0.39887 0.72837 0.24095 1.00000
  Np3 Np 0.06226 0.82366 0.40031 1.00000
  Np4 Np 0.05787 0.00839 0.79832 1.00000
  Np5 Np 0.90201 0.20270 0.99046 1.00000
  Np6 Np 0.64600 0.50226 0.76095 1.00000
  Mn1 Mn 0.03636 0.36815 0.60018 1.00000
  Fe1 Fe 0.65977 0.20345 0.21931 1.00000
  Fe2 Fe 0.42543 0.65935 0.96731 1.00000
  H1 H 0.84261 0.72851 0.06021 1.00000
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