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NdCdAu

Alexandria ALEX

Alex-ID: agm014339692 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdCdAu
Alex-ID
agm014339692
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.23
ų
Cell a
5.5183
Å
Cell b
5.5183
Å
Cell c
6.1067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCdAu
Nd
2.00 · 33.3%
Cd
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6199
eV/atom
Corrected total energy
-21.6659
eV
Raw total energy
-21.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
4.1437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_69_spg63

Decomposition

NdCdAu

Computed at

2024-12-26 03:32:25

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: agm014339692).

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 agm014339692
data_agm014339692
_cell_length_a     5.51832
_cell_length_b     5.51832
_cell_length_c     6.10669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.14435
_cell_volume       148.23217
_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 0.68976 0.31024 0.75000 1.00000
  Nd2 Nd 0.31024 0.68976 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.37514 0.62486 0.75000 1.00000
  Au2 Au 0.62486 0.37514 0.25000 1.00000
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