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Nd2ThCd6

Alexandria ALEX

Alex-ID: agm014377764 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2ThCd6
Alex-ID
agm014377764
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.72
ų
Cell a
6.1463
Å
Cell b
6.1463
Å
Cell c
6.1463
Å
α angle
92.08
°
β angle
92.08
°
γ angle
92.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThCd6
Nd
2.00 · 22.2%
Th
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.2782
eV/atom
Corrected total energy
-25.0124
eV
Raw total energy
-25.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4576_spg166

Decomposition

Nd2ThCd6

Computed at

2024-09-25 23:45:52.967261

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: agm014377764).

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 agm014377764
data_agm014377764
_cell_length_a     6.14630
_cell_length_b     6.14630
_cell_length_c     6.14630
_cell_angle_alpha  92.07931
_cell_angle_beta   92.07931
_cell_angle_gamma  92.07931
_cell_volume       231.71915
_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 0.66894 0.66894 0.66894 1.00000
  Nd2 Nd 0.33106 0.33106 0.33106 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.16739 0.50000 0.83261 1.00000
  Cd2 Cd 0.83261 0.16739 0.50000 1.00000
  Cd3 Cd 0.83261 0.50000 0.16739 1.00000
  Cd4 Cd 0.50000 0.16739 0.83261 1.00000
  Cd5 Cd 0.16739 0.83261 0.50000 1.00000
  Cd6 Cd 0.50000 0.83261 0.16739 1.00000
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