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Np2H7Au2

Alexandria ALEX

Alex-ID: agm006283602 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Np2H7Au2
Alex-ID
agm006283602
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.18
ų
Cell a
6.9036
Å
Cell b
6.2961
Å
Cell c
7.2031
Å
α angle
82.75
°
β angle
65.26
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2H7Au2
Np
4.00 · 18.2%
H
14.00 · 63.6%
Au
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-112.2532
eV
Raw total energy
-112.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
25.7352
Total magnetisation
15.9574
μB

Additional Information

Prototype ID

A2B2C7_1870_spg1

Decomposition

H6Au NpH3 Au

Computed at

2025-04-29 23:37:33

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: agm006283602).

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 agm006283602
data_agm006283602
_cell_length_a     6.90365
_cell_length_b     6.29611
_cell_length_c     7.20306
_cell_angle_alpha  82.74988
_cell_angle_beta   65.26429
_cell_angle_gamma  59.37455
_cell_volume       243.17937
_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 0.98182 0.79531 0.25222 1.00000
  Np2 Np 0.84461 0.36191 0.03315 1.00000
  Np3 Np 0.46793 0.84063 0.75175 1.00000
  Np4 Np 0.98238 0.82155 0.75721 1.00000
  H1 H 0.10188 0.08025 0.77459 1.00000
  H2 H 0.79152 0.25180 0.73689 1.00000
  H3 H 0.58395 0.90681 0.41390 1.00000
  H4 H 0.78878 0.62579 0.81614 1.00000
  H5 H 0.09259 0.52215 0.49957 1.00000
  H6 H 0.85091 0.70303 0.06125 1.00000
  H7 H 0.77501 0.90278 0.58039 1.00000
  H8 H 0.43316 0.56541 0.01414 1.00000
  H9 H 0.57381 0.01392 0.91135 1.00000
  H10 H 0.96339 0.43953 0.25557 1.00000
  H11 H 0.24233 0.29305 0.79589 1.00000
  H12 H 0.72523 0.20548 0.33986 1.00000
  H13 H 0.15403 0.01220 0.05930 1.00000
  H14 H 0.81366 0.03516 0.04883 1.00000
  Au1 Au 0.40525 0.35470 0.42284 1.00000
  Au2 Au 0.90428 0.30686 0.48294 1.00000
  Au3 Au 0.37608 0.84856 0.34412 1.00000
  Au4 Au 0.39740 0.36310 0.89810 1.00000
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