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NbCdCu

Alexandria ALEX

Alex-ID: agm002059907 · Space group: P-1 (#2)

Basic Information

Formula
NbCdCu
Alex-ID
agm002059907
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.90
ų
Cell a
2.9100
Å
Cell b
5.2825
Å
Cell c
7.1668
Å
α angle
96.66
°
β angle
99.62
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCdCu
Nb
2.00 · 33.3%
Cu
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.1603
eV/atom
Corrected total energy
-29.3448
eV
Raw total energy
-29.3448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
2.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6850_spg12

Decomposition

Nb Cd Cu

Computed at

2021-11-07 05:28:39

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: agm002059907).

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 agm002059907
data_agm002059907
_cell_length_a     2.91003
_cell_length_b     5.28249
_cell_length_c     7.16683
_cell_angle_alpha  96.66066
_cell_angle_beta   99.61871
_cell_angle_gamma  105.95435
_cell_volume       102.90260
_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
  Nb1 Nb 0.55327 0.75953 0.47284 1.00000
  Nb2 Nb 0.44673 0.24047 0.52716 1.00000
  Cu1 Cu 0.98887 0.09481 0.83367 1.00000
  Cu2 Cu 0.01113 0.90519 0.16633 1.00000
  Cd1 Cd 0.75584 0.36121 0.15632 1.00000
  Cd2 Cd 0.24416 0.63879 0.84368 1.00000
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