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NdCuAg

Alexandria ALEX

Alex-ID: agm017228305 · Space group: C2/m (#12)

Basic Information

Formula
NdCuAg
Alex-ID
agm017228305
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.28
ų
Cell a
6.2667
Å
Cell b
6.2667
Å
Cell c
5.3147
Å
α angle
79.29
°
β angle
100.71
°
γ angle
140.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuAg
Nd
2.00 · 33.3%
Cu
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-24.5751
eV
Raw total energy
-24.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.2535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

NdAg2 NdCu2

Computed at

2025-04-15 17:16:33

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: agm017228305).

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 agm017228305
data_agm017228305
_cell_length_a     6.26668
_cell_length_b     6.26668
_cell_length_c     5.31469
_cell_angle_alpha  79.29204
_cell_angle_beta   100.70796
_cell_angle_gamma  140.08605
_cell_volume       131.27621
_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 0.88113 0.11887 0.69673 1.00000
  Nd2 Nd 0.11887 0.88113 0.30327 1.00000
  Cu1 Cu 0.77102 0.22898 0.13994 1.00000
  Cu2 Cu 0.22898 0.77102 0.86006 1.00000
  Ag1 Ag 0.58543 0.41457 0.75083 1.00000
  Ag2 Ag 0.41457 0.58543 0.24917 1.00000
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