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NdThCd4

Alexandria ALEX

Alex-ID: agm014712349 · Space group: Cmcm (#63)

Basic Information

Formula
NdThCd4
Alex-ID
agm014712349
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
307.84
ų
Cell a
9.5093
Å
Cell b
9.5093
Å
Cell c
5.1185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdThCd4
Nd
2.00 · 16.7%
Th
2.00 · 16.7%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-34.8323
eV
Raw total energy
-34.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.8500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1230_spg15

Decomposition

Nd(ThCd3)2 Nd2ThCd6

Computed at

2024-10-03 11:30:57.509306

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: agm014712349).

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 agm014712349
data_agm014712349
_cell_length_a     9.50932
_cell_length_b     9.50932
_cell_length_c     5.11846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.30939
_cell_volume       307.84332
_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 0.87483 0.12517 0.75000 1.00000
  Nd2 Nd 0.12517 0.87483 0.25000 1.00000
  Th1 Th 0.37512 0.62488 0.75000 1.00000
  Th2 Th 0.62488 0.37512 0.25000 1.00000
  Cd1 Cd 0.20967 0.29296 0.25000 1.00000
  Cd2 Cd 0.04234 0.45916 0.25000 1.00000
  Cd3 Cd 0.29296 0.20967 0.75000 1.00000
  Cd4 Cd 0.45916 0.04234 0.75000 1.00000
  Cd5 Cd 0.79033 0.70704 0.75000 1.00000
  Cd6 Cd 0.70704 0.79033 0.25000 1.00000
  Cd7 Cd 0.95766 0.54084 0.75000 1.00000
  Cd8 Cd 0.54084 0.95766 0.25000 1.00000
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