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NdTh2Cd3

Alexandria ALEX

Alex-ID: agm017169128 · Space group: Cmmm (#65)

Basic Information

Formula
NdTh2Cd3
Alex-ID
agm017169128
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.66
ų
Cell a
8.5515
Å
Cell b
8.5515
Å
Cell c
7.7605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2Cd3
Nd
2.00 · 16.7%
Th
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-46.3756
eV
Raw total energy
-46.3756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
12.8100
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Nd2ThCd6 Th

Computed at

2025-04-13 13:50:26

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: agm017169128).

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 agm017169128
data_agm017169128
_cell_length_a     8.55151
_cell_length_b     8.55151
_cell_length_c     7.76046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11048
_cell_volume       340.66102
_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 0.83479 0.16521 0.50000 1.00000
  Nd2 Nd 0.16521 0.83479 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83378 0.16622 0.00000 1.00000
  Th4 Th 0.16622 0.83378 0.00000 1.00000
  Cd1 Cd 0.33202 0.66798 0.25359 1.00000
  Cd2 Cd 0.00000 0.00000 0.74704 1.00000
  Cd3 Cd 0.66798 0.33202 0.74641 1.00000
  Cd4 Cd 0.33202 0.66798 0.74641 1.00000
  Cd5 Cd 0.66798 0.33202 0.25359 1.00000
  Cd6 Cd 0.00000 0.00000 0.25296 1.00000
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