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NdCuAu11

Alexandria ALEX

Alex-ID: agm005698288 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdCuAu11
Alex-ID
agm005698288
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.97
ų
Cell a
5.5770
Å
Cell b
7.1994
Å
Cell c
7.3207
Å
α angle
81.59
°
β angle
67.61
°
γ angle
67.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuAu11
Nd
1.00 · 7.7%
Cu
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.1952
eV/atom
Corrected total energy
-47.5215
eV
Raw total energy
-47.5215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

CuAu6 Nd14Au51 Au

Computed at

2023-06-29 14:55:27.214176

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: agm005698288).

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 agm005698288
data_agm005698288
_cell_length_a     5.57700
_cell_length_b     7.19939
_cell_length_c     7.32068
_cell_angle_alpha  81.59493
_cell_angle_beta   67.61009
_cell_angle_gamma  67.43429
_cell_volume       250.96729
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29746 0.21792 0.20981 1.00000
  Au2 Au 0.70254 0.78208 0.79019 1.00000
  Au3 Au 0.49274 0.78208 0.20981 1.00000
  Au4 Au 0.50726 0.21792 0.79019 1.00000
  Au5 Au 0.35644 0.64716 0.66339 1.00000
  Au6 Au 0.64356 0.35284 0.33661 1.00000
  Au7 Au 0.98017 0.35284 0.66339 1.00000
  Au8 Au 0.01983 0.64716 0.33661 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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