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NpHgF5

Alexandria ALEX

Alex-ID: agm005807204 · Space group: P-1 (#2)

Basic Information

Formula
NpHgF5
Alex-ID
agm005807204
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.77
ų
Cell a
9.0530
Å
Cell b
10.2042
Å
Cell c
19.2105
Å
α angle
28.29
°
β angle
151.49
°
γ angle
158.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHgF5
Np
2.00 · 14.3%
Hg
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-3.0204
eV/atom
Corrected total energy
-83.0945
eV
Raw total energy
-83.0945
eV

Electronic Structure

Indirect band gap
0.0510
eV
Direct band gap
0.0707
eV
DOS at Fermi level
12.4746
Total magnetisation
-0.1280
μB

Additional Information

Prototype ID

ABC5_1025_spg2

Decomposition

NpHg2F6 NpF4

Computed at

2023-07-18 23:44:26.048668

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: agm005807204).

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 agm005807204
data_agm005807204
_cell_length_a     9.05301
_cell_length_b     10.20417
_cell_length_c     19.21048
_cell_angle_alpha  28.28756
_cell_angle_beta   151.48598
_cell_angle_gamma  158.02532
_cell_volume       294.77312
_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 0.99999 1.00000 0.99999 1.00000
  Np2 Np 0.50000 0.00000 0.50001 1.00000
  Hg1 Hg 0.36310 0.69581 0.11640 1.00000
  Hg2 Hg 0.63691 0.30421 0.88359 1.00000
  F1 F 0.20752 0.79136 0.23581 1.00000
  F2 F 0.20057 0.51466 0.52762 1.00000
  F3 F 0.55234 0.75448 0.72001 1.00000
  F4 F 0.04269 0.13423 0.28005 1.00000
  F5 F 0.29488 0.47784 0.98006 1.00000
  F6 F 0.70509 0.52215 0.01993 1.00000
  F7 F 0.95734 0.86577 0.71996 1.00000
  F8 F 0.44767 0.24550 0.28000 1.00000
  F9 F 0.79943 0.48535 0.47239 1.00000
  F10 F 0.79247 0.20864 0.76418 1.00000
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