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Nd2Np2Sc3

Alexandria ALEX

Alex-ID: agm009132091 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Np2Sc3
Alex-ID
agm009132091
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.22
ų
Cell a
3.6607
Å
Cell b
6.3159
Å
Cell c
9.2937
Å
α angle
78.23
°
β angle
66.89
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Np2Sc3
Nd
2.00 · 28.6%
Np
2.00 · 28.6%
Sc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2497
eV/atom
Formation energy
0.2497
eV/atom
Corrected total energy
-52.6729
eV
Raw total energy
-52.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1612_spg12

Decomposition

Nd Np Sc

Computed at

2024-03-07 22:44:32.648864

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: agm009132091).

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 agm009132091
data_agm009132091
_cell_length_a     3.66073
_cell_length_b     6.31587
_cell_length_c     9.29366
_cell_angle_alpha  78.22572
_cell_angle_beta   66.88684
_cell_angle_gamma  73.24189
_cell_volume       188.22495
_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
  Nd1 Nd 0.67394 0.28133 0.68594 1.00000
  Nd2 Nd 0.32606 0.71867 0.31406 1.00000
  Np1 Np 0.20729 0.43114 0.07729 1.00000
  Np2 Np 0.79271 0.56886 0.92271 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.55800 0.17040 0.35658 1.00000
  Sc3 Sc 0.44200 0.82960 0.64342 1.00000
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