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NpFe2H8Pb

Alexandria ALEX

Alex-ID: agm007454930 · Space group: C2/m (#12)

Basic Information

Formula
NpFe2H8Pb
Alex-ID
agm007454930
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.26
ų
Cell a
4.6428
Å
Cell b
4.6428
Å
Cell c
6.1254
Å
α angle
70.57
°
β angle
70.57
°
γ angle
53.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFe2H8Pb
Np
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-59.0245
eV
Raw total energy
-59.0245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.1217
Total magnetisation
5.0864
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Np(FeH3)2 Pb H6Pb

Computed at

2024-10-14 14:40:13.015277

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: agm007454930).

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 agm007454930
data_agm007454930
_cell_length_a     4.64277
_cell_length_b     4.64277
_cell_length_c     6.12539
_cell_angle_alpha  70.57332
_cell_angle_beta   70.57332
_cell_angle_gamma  53.30048
_cell_volume       98.25968
_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
  Fe1 Fe 0.71750 0.71750 0.35122 1.00000
  Fe2 Fe 0.28250 0.28250 0.64878 1.00000
  H1 H 0.08384 0.08384 0.83893 1.00000
  H2 H 0.30945 0.30945 0.37573 1.00000
  H3 H 0.91616 0.91616 0.16107 1.00000
  H4 H 0.69055 0.69055 0.62427 1.00000
  H5 H 0.46955 0.93844 0.15594 1.00000
  H6 H 0.53045 0.06156 0.84406 1.00000
  H7 H 0.93844 0.46955 0.15594 1.00000
  H8 H 0.06156 0.53045 0.84406 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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