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Nd(Cd2Au)4

Alexandria ALEX

Alex-ID: agm006074074 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(Cd2Au)4
Alex-ID
agm006074074
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.55
ų
Cell a
5.6581
Å
Cell b
7.5770
Å
Cell c
7.5770
Å
α angle
81.99
°
β angle
68.08
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Cd2Au)4
Nd
1.00 · 7.7%
Cd
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-28.3314
eV
Raw total energy
-28.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

NdCd11 Cd3Au NdCdAu2

Computed at

2023-08-30 07:29:59.420039

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: agm006074074).

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 agm006074074
data_agm006074074
_cell_length_a     5.65808
_cell_length_b     7.57700
_cell_length_c     7.57700
_cell_angle_alpha  81.98649
_cell_angle_beta   68.07627
_cell_angle_gamma  68.07627
_cell_volume       279.55145
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 1.00000 0.34756 0.65244 1.00000
  Cd2 Cd 0.00000 0.65244 0.34756 1.00000
  Cd3 Cd 0.34756 0.65244 0.65244 1.00000
  Cd4 Cd 0.65244 0.34756 0.34756 1.00000
  Cd5 Cd 0.50000 0.78803 0.21197 1.00000
  Cd6 Cd 0.50000 0.21197 0.78803 1.00000
  Cd7 Cd 0.28803 0.21197 0.21197 1.00000
  Cd8 Cd 0.71197 0.78803 0.78803 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
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