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Np(Ga4Ag3)2

Alexandria ALEX

Alex-ID: agm072141220 · Space group: P-1 (#2)

Basic Information

Formula
Np(Ga4Ag3)2
Alex-ID
agm072141220
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.54
ų
Cell a
5.6573
Å
Cell b
5.9997
Å
Cell c
9.9038
Å
α angle
98.01
°
β angle
83.99
°
γ angle
121.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Ga4Ag3)2
Np
1.00 · 6.7%
Ga
8.00 · 53.3%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-53.9850
eV
Raw total energy
-53.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
12.8569
Total magnetisation
4.4174
μB

Additional Information

Prototype ID

AB6C8_659_spg2

Decomposition

GaAg3 Ga4Ag3 NpGa3

Computed at

2024-10-06 08:28:48.263083

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: agm072141220).

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 agm072141220
data_agm072141220
_cell_length_a     5.65727
_cell_length_b     5.99971
_cell_length_c     9.90381
_cell_angle_alpha  98.00503
_cell_angle_beta   83.99268
_cell_angle_gamma  121.19586
_cell_volume       284.53598
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00649 0.83512 0.27343 1.00000
  Ga2 Ga 0.99351 0.16488 0.72657 1.00000
  Ga3 Ga 0.73785 0.42188 0.99073 1.00000
  Ga4 Ga 0.50750 0.96692 0.84624 1.00000
  Ga5 Ga 0.93838 0.28001 0.28762 1.00000
  Ga6 Ga 0.26215 0.57812 0.00927 1.00000
  Ga7 Ga 0.49250 0.03308 0.15376 1.00000
  Ga8 Ga 0.06162 0.71999 0.71238 1.00000
  Ag1 Ag 0.26871 0.74706 0.44917 1.00000
  Ag2 Ag 0.48225 0.51773 0.22391 1.00000
  Ag3 Ag 0.74361 0.74928 0.52066 1.00000
  Ag4 Ag 0.73129 0.25294 0.55083 1.00000
  Ag5 Ag 0.51775 0.48227 0.77609 1.00000
  Ag6 Ag 0.25639 0.25072 0.47934 1.00000
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