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NpAl2HgH8

Alexandria ALEX

Alex-ID: agm007479751 · Space group: P-1 (#2)

Basic Information

Formula
NpAl2HgH8
Alex-ID
agm007479751
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.81
ų
Cell a
4.2660
Å
Cell b
6.5298
Å
Cell c
5.4502
Å
α angle
80.64
°
β angle
109.36
°
γ angle
110.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2HgH8
Np
1.00 · 8.3%
Al
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-47.6167
eV
Raw total energy
-47.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.3619
Total magnetisation
3.6319
μB

Additional Information

Prototype ID

ABC2D8_1127_spg2

Decomposition

AlH3 NpH3 Hg Al

Computed at

2024-02-08 23:40:05

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: agm007479751).

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 agm007479751
data_agm007479751
_cell_length_a     4.26603
_cell_length_b     6.52984
_cell_length_c     5.45018
_cell_angle_alpha  80.64436
_cell_angle_beta   109.35510
_cell_angle_gamma  110.71020
_cell_volume       133.80902
_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
  Al1 Al 0.28453 0.62674 0.40207 1.00000
  Al2 Al 0.71547 0.37326 0.59793 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52840 0.23323 0.32072 1.00000
  H2 H 0.13285 0.37157 0.63103 1.00000
  H3 H 0.47160 0.76677 0.67928 1.00000
  H4 H 0.86715 0.62843 0.36897 1.00000
  H5 H 0.49615 0.77807 0.18383 1.00000
  H6 H 0.50385 0.22193 0.81617 1.00000
  H7 H 0.04587 0.41394 0.17413 1.00000
  H8 H 0.95413 0.58606 0.82587 1.00000
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