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Np3Sc2Ag3

Alexandria ALEX

Alex-ID: agm009643672 · Space group: P-1 (#2)

Basic Information

Formula
Np3Sc2Ag3
Alex-ID
agm009643672
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.82
ų
Cell a
3.1738
Å
Cell b
9.9926
Å
Cell c
10.3800
Å
α angle
94.56
°
β angle
87.80
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sc2Ag3
Np
6.00 · 37.5%
Sc
4.00 · 25.0%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-118.9555
eV
Raw total energy
-118.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.0566
Total magnetisation
0.0588
μB

Additional Information

Prototype ID

A2B3C3_1710_spg2

Decomposition

ScAg ScAg2 Np

Computed at

2024-03-08 03:07:23.823948

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: agm009643672).

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 agm009643672
data_agm009643672
_cell_length_a     3.17377
_cell_length_b     9.99257
_cell_length_c     10.38001
_cell_angle_alpha  94.55723
_cell_angle_beta   87.79806
_cell_angle_gamma  94.82109
_cell_volume       326.82441
_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 0.62907 0.40418 0.43856 1.00000
  Np2 Np 0.13877 0.11469 0.48826 1.00000
  Np3 Np 0.86123 0.88531 0.51174 1.00000
  Np4 Np 0.37093 0.59582 0.56144 1.00000
  Np5 Np 0.85875 0.29968 0.62542 1.00000
  Np6 Np 0.14125 0.70032 0.37458 1.00000
  Sc1 Sc 0.67724 0.95571 0.24348 1.00000
  Sc2 Sc 0.41212 0.34214 0.92854 1.00000
  Sc3 Sc 0.58788 0.65786 0.07146 1.00000
  Sc4 Sc 0.32276 0.04429 0.75652 1.00000
  Ag1 Ag 0.96042 0.44542 0.16075 1.00000
  Ag2 Ag 0.19251 0.88228 0.00962 1.00000
  Ag3 Ag 0.80749 0.11772 0.99038 1.00000
  Ag4 Ag 0.03958 0.55458 0.83925 1.00000
  Ag5 Ag 0.30770 0.20681 0.21107 1.00000
  Ag6 Ag 0.69230 0.79319 0.78893 1.00000
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