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Np2Sc7

Alexandria ALEX

Alex-ID: agm009337403 · Space group: C2/m (#12)

Basic Information

Formula
Np2Sc7
Alex-ID
agm009337403
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.85
ų
Cell a
4.9266
Å
Cell b
7.0060
Å
Cell c
6.9685
Å
α angle
107.05
°
β angle
90.02
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Sc7
Np
2.00 · 22.2%
Sc
7.00 · 77.8%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
0.2077
eV/atom
Corrected total energy
-68.3331
eV
Raw total energy
-68.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.5324
Total magnetisation
7.8864
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

Sc Np

Computed at

2024-03-07 23:57:52.749565

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: agm009337403).

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 agm009337403
data_agm009337403
_cell_length_a     4.92656
_cell_length_b     7.00597
_cell_length_c     6.96854
_cell_angle_alpha  107.05118
_cell_angle_beta   90.01720
_cell_angle_gamma  110.56648
_cell_volume       213.85446
_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 0.90888 0.81773 0.36586 1.00000
  Np2 Np 0.09112 0.18227 0.63414 1.00000
  Sc1 Sc 0.44721 0.89437 0.67346 1.00000
  Sc2 Sc 0.55279 0.10563 0.32654 1.00000
  Sc3 Sc 0.22571 0.45142 0.34453 1.00000
  Sc4 Sc 0.77429 0.54858 0.65547 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.67182 0.34372 0.99877 1.00000
  Sc7 Sc 0.32818 0.65628 0.00123 1.00000
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