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Nd3Cd2Au3

Alexandria ALEX

Alex-ID: agm005576754 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3Cd2Au3
Alex-ID
agm005576754
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
414.53
ų
Cell a
6.0111
Å
Cell b
8.9235
Å
Cell c
8.9235
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cd2Au3
Nd
6.00 · 37.5%
Cd
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.6202
eV/atom
Corrected total energy
-61.9167
eV
Raw total energy
-61.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.6997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Nd2CdAu2 NdCdAu

Computed at

2023-06-05 12:36:44.871403

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: agm005576754).

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 agm005576754
data_agm005576754
_cell_length_a     6.01113
_cell_length_b     8.92347
_cell_length_c     8.92347
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.52802
_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 0.75000 0.28584 0.00000 1.00000
  Nd2 Nd 0.75000 0.71416 0.71416 1.00000
  Nd3 Nd 0.75000 0.00000 0.28584 1.00000
  Nd4 Nd 0.25000 0.71416 1.00000 1.00000
  Nd5 Nd 0.25000 0.28584 0.28584 1.00000
  Nd6 Nd 0.25000 1.00000 0.71416 1.00000
  Cd1 Cd 0.00000 0.33333 0.66667 1.00000
  Cd2 Cd 0.50000 0.66667 0.33333 1.00000
  Cd3 Cd 0.00000 0.66667 0.33333 1.00000
  Cd4 Cd 0.50000 0.33333 0.66667 1.00000
  Au1 Au 0.75000 0.62453 0.00000 1.00000
  Au2 Au 0.75000 0.37547 0.37547 1.00000
  Au3 Au 0.75000 0.00000 0.62453 1.00000
  Au4 Au 0.25000 0.37547 1.00000 1.00000
  Au5 Au 0.25000 0.62453 0.62453 1.00000
  Au6 Au 0.25000 1.00000 0.37547 1.00000
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