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NdCd5Au7

Alexandria ALEX

Alex-ID: agm003679321 · Space group: Imm2 (#44)

Basic Information

Formula
NdCd5Au7
Alex-ID
agm003679321
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
278.01
ų
Cell a
5.7913
Å
Cell b
7.5250
Å
Cell c
7.5250
Å
α angle
86.35
°
β angle
67.37
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCd5Au7
Nd
1.00 · 7.7%
Cd
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-35.5876
eV
Raw total energy
-35.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Nd(CdAu2)2 CdAu

Computed at

2022-04-10 06:07:23.561008

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: agm003679321).

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 agm003679321
data_agm003679321
_cell_length_a     5.79135
_cell_length_b     7.52503
_cell_length_c     7.52503
_cell_angle_alpha  86.35123
_cell_angle_beta   67.36834
_cell_angle_gamma  67.36834
_cell_volume       278.00573
_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 0.99675 0.00325 0.00325 1.00000
  Cd1 Cd 0.50054 0.00386 0.49400 1.00000
  Cd2 Cd 0.00160 0.00386 0.49400 1.00000
  Cd3 Cd 0.50054 0.49400 0.00386 1.00000
  Cd4 Cd 0.00160 0.49400 0.00386 1.00000
  Cd5 Cd 0.77446 0.72554 0.72554 1.00000
  Au1 Au 0.65998 0.34002 0.34002 1.00000
  Au2 Au 0.33117 0.66883 0.66883 1.00000
  Au3 Au 0.99955 0.30996 0.69094 1.00000
  Au4 Au 0.99955 0.69094 0.30996 1.00000
  Au5 Au 0.22688 0.27312 0.27312 1.00000
  Au6 Au 0.50369 0.84978 0.14285 1.00000
  Au7 Au 0.50369 0.14285 0.84978 1.00000
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