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NaCd3Cu

Alexandria ALEX

Alex-ID: agm013208349 · Space group: P-1 (#2)

Basic Information

Formula
NaCd3Cu
Alex-ID
agm013208349
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.78
ų
Cell a
5.6405
Å
Cell b
5.6760
Å
Cell c
7.5209
Å
α angle
76.50
°
β angle
73.56
°
γ angle
66.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd3Cu
Na
2.00 · 20.0%
Cd
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-16.4559
eV
Raw total energy
-16.4559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
3.7064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9906_spg2

Decomposition

Na2Cd11 NaCd2 Cu

Computed at

2024-07-10 23:49:50.595056

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: agm013208349).

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 agm013208349
data_agm013208349
_cell_length_a     5.64051
_cell_length_b     5.67599
_cell_length_c     7.52090
_cell_angle_alpha  76.49753
_cell_angle_beta   73.56118
_cell_angle_gamma  66.49617
_cell_volume       209.78099
_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
  Na1 Na 0.53138 0.07922 0.79780 1.00000
  Na2 Na 0.46862 0.92078 0.20220 1.00000
  Cd1 Cd 0.90993 0.91175 0.36491 1.00000
  Cd2 Cd 0.15100 0.67451 0.99901 1.00000
  Cd3 Cd 0.41927 0.39339 0.36280 1.00000
  Cd4 Cd 0.58073 0.60661 0.63720 1.00000
  Cd5 Cd 0.09007 0.08825 0.63509 1.00000
  Cd6 Cd 0.84900 0.32549 0.00099 1.00000
  Cu1 Cu 0.06810 0.58615 0.67930 1.00000
  Cu2 Cu 0.93190 0.41385 0.32070 1.00000
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