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Th2NpCd6

Alexandria ALEX

Alex-ID: agm013104109 · Space group: R-3m (#166)

Basic Information

Formula
Th2NpCd6
Alex-ID
agm013104109
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.42
ų
Cell a
6.1026
Å
Cell b
6.1026
Å
Cell c
6.1026
Å
α angle
94.12
°
β angle
94.12
°
γ angle
94.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpCd6
Th
2.00 · 22.2%
Np
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-33.7231
eV
Raw total energy
-33.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3465
Total magnetisation
4.9152
μB

Additional Information

Prototype ID

AB2C6_343_spg12

Decomposition

ThCd3 Np

Computed at

2024-12-08 05:15:18

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: agm013104109).

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 agm013104109
data_agm013104109
_cell_length_a     6.10262
_cell_length_b     6.10262
_cell_length_c     6.10262
_cell_angle_alpha  94.12188
_cell_angle_beta   94.12188
_cell_angle_gamma  94.12188
_cell_volume       225.42008
_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
  Th1 Th 0.68132 0.68132 0.68132 1.00000
  Th2 Th 0.31868 0.31868 0.31868 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.16897 0.83103 1.00000
  Cd2 Cd 0.16897 0.83103 0.50000 1.00000
  Cd3 Cd 0.50000 0.83103 0.16897 1.00000
  Cd4 Cd 0.16897 0.50000 0.83103 1.00000
  Cd5 Cd 0.83103 0.16897 0.50000 1.00000
  Cd6 Cd 0.83103 0.50000 0.16897 1.00000
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