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NpHg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007458378 · Space group: C2/c (#15)

Basic Information

Formula
NpHg(H3Pd)2
Alex-ID
agm007458378
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.25
ų
Cell a
7.0143
Å
Cell b
7.0143
Å
Cell c
4.6071
Å
α angle
93.45
°
β angle
93.45
°
γ angle
108.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHg(H3Pd)2
Np
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-87.5674
eV
Raw total energy
-87.5674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
21.5513
Total magnetisation
8.2209
μB

Additional Information

Prototype ID

ABC2D6_571_spg15

Decomposition

HgH2Pd3 HgH4 NpH3 HPd

Computed at

2024-03-26 06:22:53.346956

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: agm007458378).

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 agm007458378
data_agm007458378
_cell_length_a     7.01427
_cell_length_b     7.01427
_cell_length_c     4.60706
_cell_angle_alpha  93.44588
_cell_angle_beta   93.44588
_cell_angle_gamma  108.93934
_cell_volume       213.24618
_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 0.83621 0.16379 0.25000 1.00000
  Np2 Np 0.16379 0.83621 0.75000 1.00000
  Hg1 Hg 0.40016 0.59984 0.25000 1.00000
  Hg2 Hg 0.59984 0.40016 0.75000 1.00000
  H1 H 0.30985 0.91819 0.28799 1.00000
  H2 H 0.08181 0.69015 0.21201 1.00000
  H3 H 0.69015 0.08181 0.71201 1.00000
  H4 H 0.91819 0.30985 0.78799 1.00000
  H5 H 0.13114 0.12508 0.50243 1.00000
  H6 H 0.87492 0.86886 0.99757 1.00000
  H7 H 0.86886 0.87492 0.49757 1.00000
  H8 H 0.12508 0.13114 0.00243 1.00000
  H9 H 0.52887 0.17300 0.08404 1.00000
  H10 H 0.82700 0.47113 0.41596 1.00000
  H11 H 0.47113 0.82700 0.91596 1.00000
  H12 H 0.17300 0.52887 0.58404 1.00000
  Pd1 Pd 0.16480 0.33463 0.78071 1.00000
  Pd2 Pd 0.66537 0.83520 0.71929 1.00000
  Pd3 Pd 0.83520 0.66537 0.21929 1.00000
  Pd4 Pd 0.33463 0.16480 0.28071 1.00000
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