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Np2In2Ag3

Alexandria ALEX

Alex-ID: agm009857005 · Space group: C2/m (#12)

Basic Information

Formula
Np2In2Ag3
Alex-ID
agm009857005
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.73
ų
Cell a
5.2971
Å
Cell b
5.2971
Å
Cell c
8.1716
Å
α angle
83.34
°
β angle
83.34
°
γ angle
39.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2In2Ag3
Np
2.00 · 28.6%
In
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-39.5219
eV
Raw total energy
-39.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.7985
Total magnetisation
3.5611
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

In2Ag5 Np In

Computed at

2024-03-02 20:48:34.810226

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: agm009857005).

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 agm009857005
data_agm009857005
_cell_length_a     5.29706
_cell_length_b     5.29706
_cell_length_c     8.17162
_cell_angle_alpha  83.33698
_cell_angle_beta   83.33698
_cell_angle_gamma  39.82755
_cell_volume       145.73043
_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 0.82884 0.82884 0.96386 1.00000
  Np2 Np 0.17116 0.17116 0.03614 1.00000
  In1 In 0.56561 0.56561 0.75275 1.00000
  In2 In 0.43439 0.43439 0.24725 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.28752 0.28752 0.63432 1.00000
  Ag3 Ag 0.71248 0.71248 0.36568 1.00000
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