Navigation

HEAS Data Platform · Materials Science Database

Sm2NpCd6

Alexandria ALEX

Alex-ID: agm014248947 · Space group: P6/mmm (#191)

Basic Information

Formula
Sm2NpCd6
Alex-ID
agm014248947
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
220.26
ų
Cell a
8.8911
Å
Cell b
8.8911
Å
Cell c
3.2173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NpCd6
Sm
2.00 · 22.2%
Np
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-29.3190
eV
Raw total energy
-29.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8792
Total magnetisation
4.7653
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

SmCd3 Np

Computed at

2024-07-20 22:21:46.605089

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: agm014248947).

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 agm014248947
data_agm014248947
_cell_length_a     8.89115
_cell_length_b     8.89115
_cell_length_c     3.21733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.26307
_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
  Sm1 Sm 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.33328 0.50000 1.00000
  Cd2 Cd 0.00000 0.66672 0.50000 1.00000
  Cd3 Cd 0.33328 0.00000 0.50000 1.00000
  Cd4 Cd 0.66672 0.66672 0.50000 1.00000
  Cd5 Cd 0.33328 0.33328 0.50000 1.00000
  Cd6 Cd 0.66672 0.00000 0.50000 1.00000
Get direct link