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Nd3Th7Cd4

Alexandria ALEX

Alex-ID: agm008819600 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Th7Cd4
Alex-ID
agm008819600
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.99
ų
Cell a
8.5361
Å
Cell b
8.5361
Å
Cell c
12.0831
Å
α angle
53.11
°
β angle
53.11
°
γ angle
38.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Th7Cd4
Nd
3.00 · 21.4%
Th
7.00 · 50.0%
Cd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-69.5749
eV
Raw total energy
-69.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_32_spg12

Decomposition

NdCd2 Th NdCd

Computed at

2024-05-28 15:25:39.129067

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: agm008819600).

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 agm008819600
data_agm008819600
_cell_length_a     8.53610
_cell_length_b     8.53610
_cell_length_c     12.08306
_cell_angle_alpha  53.11131
_cell_angle_beta   53.11131
_cell_angle_gamma  38.61338
_cell_volume       423.98612
_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 0.41772 0.41772 0.30432 1.00000
  Nd2 Nd 0.58228 0.58228 0.69568 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.14646 0.14646 0.41969 1.00000
  Th2 Th 0.63180 0.63180 0.93064 1.00000
  Th3 Th 0.27409 0.27409 0.87385 1.00000
  Th4 Th 0.85354 0.85354 0.58031 1.00000
  Th5 Th 0.72591 0.72591 0.12615 1.00000
  Th6 Th 0.00000 0.00000 0.00000 1.00000
  Th7 Th 0.36820 0.36820 0.06936 1.00000
  Cd1 Cd 0.06438 0.06438 0.22367 1.00000
  Cd2 Cd 0.93562 0.93562 0.77633 1.00000
  Cd3 Cd 0.78808 0.78808 0.34820 1.00000
  Cd4 Cd 0.21192 0.21192 0.65180 1.00000
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