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NpMn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007999818 · Space group: C2/c (#15)

Basic Information

Formula
NpMn(H3Ir)2
Alex-ID
agm007999818
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.23
ų
Cell a
6.8475
Å
Cell b
6.8475
Å
Cell c
4.4742
Å
α angle
91.62
°
β angle
91.62
°
γ angle
116.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn(H3Ir)2
Np
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-121.4186
eV
Raw total energy
-121.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
25.5894
Total magnetisation
15.3173
μB

Additional Information

Prototype ID

ABC2D6_690_spg15

Decomposition

NpH6Ir Mn3Ir5 Mn5Ir3

Computed at

2024-03-05 17:01:44.815864

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: agm007999818).

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 agm007999818
data_agm007999818
_cell_length_a     6.84753
_cell_length_b     6.84753
_cell_length_c     4.47420
_cell_angle_alpha  91.62124
_cell_angle_beta   91.62124
_cell_angle_gamma  116.03701
_cell_volume       188.22892
_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 0.33770 0.66230 0.75000 1.00000
  Np2 Np 0.66230 0.33770 0.25000 1.00000
  Mn1 Mn 0.89244 0.10756 0.75000 1.00000
  Mn2 Mn 0.10756 0.89244 0.25000 1.00000
  H1 H 0.34760 0.98156 0.01922 1.00000
  H2 H 0.01844 0.65240 0.48078 1.00000
  H3 H 0.65240 0.01844 0.98078 1.00000
  H4 H 0.98156 0.34760 0.51922 1.00000
  H5 H 0.34099 0.34820 0.01293 1.00000
  H6 H 0.65180 0.65901 0.48707 1.00000
  H7 H 0.65901 0.65180 0.98707 1.00000
  H8 H 0.34820 0.34099 0.51293 1.00000
  H9 H 0.54220 0.16933 0.69822 1.00000
  H10 H 0.83067 0.45780 0.80178 1.00000
  H11 H 0.45780 0.83067 0.30178 1.00000
  H12 H 0.16933 0.54220 0.19822 1.00000
  Ir1 Ir 0.11528 0.28249 0.25973 1.00000
  Ir2 Ir 0.71751 0.88472 0.24027 1.00000
  Ir3 Ir 0.88472 0.71751 0.74027 1.00000
  Ir4 Ir 0.28249 0.11528 0.75973 1.00000
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