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NpAg4H7

Alexandria ALEX

Alex-ID: agm007336579 · Space group: P1 (#1)

Basic Information

Formula
NpAg4H7
Alex-ID
agm007336579
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.69
ų
Cell a
4.9739
Å
Cell b
5.1174
Å
Cell c
6.5351
Å
α angle
100.61
°
β angle
93.96
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAg4H7
Np
1.00 · 8.3%
Ag
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.1485
eV/atom
Corrected total energy
-45.2415
eV
Raw total energy
-45.2415
eV

Electronic Structure

Indirect band gap
0.0229
eV
Direct band gap
0.0309
eV
DOS at Fermi level
10.8940
Total magnetisation
4.0026
μB

Additional Information

Prototype ID

AB4C7_147_spg2

Decomposition

H2 Ag NpH3

Computed at

2025-04-29 18:02:19

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: agm007336579).

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 agm007336579
data_agm007336579
_cell_length_a     4.97386
_cell_length_b     5.11741
_cell_length_c     6.53510
_cell_angle_alpha  100.60710
_cell_angle_beta   93.95928
_cell_angle_gamma  120.22400
_cell_volume       138.68810
_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 0.98161 0.00786 0.01225 1.00000
  Ag1 Ag 0.21970 0.55050 0.74350 1.00000
  Ag2 Ag 0.79677 0.48490 0.34840 1.00000
  Ag3 Ag 0.53709 0.20422 0.71196 1.00000
  Ag4 Ag 0.41966 0.75801 0.25966 1.00000
  H1 H 0.12649 0.11721 0.69871 1.00000
  H2 H 0.85595 0.86517 0.32285 1.00000
  H3 H 0.50528 0.09594 0.15521 1.00000
  H4 H 0.61746 0.89867 0.73579 1.00000
  H5 H 0.86918 0.58767 0.69337 1.00000
  H6 H 0.44671 0.53430 0.99682 1.00000
  H7 H 0.12408 0.39555 0.32147 1.00000
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