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Nd(CdAu5)2

Alexandria ALEX

Alex-ID: agm003385969 · Space group: Fmmm (#69)

Basic Information

Formula
Nd(CdAu5)2
Alex-ID
agm003385969
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
262.60
ų
Cell a
5.6951
Å
Cell b
7.5597
Å
Cell c
7.1737
Å
α angle
81.40
°
β angle
66.61
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(CdAu5)2
Nd
1.00 · 7.7%
Cd
2.00 · 15.4%
Au
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2124
eV/atom
Corrected total energy
-42.1545
eV
Raw total energy
-42.1545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

CdAu3 Nd14Au51 Au

Computed at

2022-02-12 11:06:21.861143

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: agm003385969).

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 agm003385969
data_agm003385969
_cell_length_a     5.69511
_cell_length_b     7.55974
_cell_length_c     7.17375
_cell_angle_alpha  81.40105
_cell_angle_beta   66.61291
_cell_angle_gamma  67.87222
_cell_volume       262.60156
_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 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.34346 0.66051 0.65257 1.00000
  Au2 Au 0.65654 0.33949 0.34743 1.00000
  Au3 Au 0.00397 0.33949 0.65257 1.00000
  Au4 Au 0.99603 0.66051 0.34743 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.28723 0.21242 0.21312 1.00000
  Au8 Au 0.71277 0.78758 0.78688 1.00000
  Au9 Au 0.49965 0.78758 0.21312 1.00000
  Au10 Au 0.50035 0.21242 0.78688 1.00000
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