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NbCdW2

Alexandria ALEX

Alex-ID: agm002111102 · Space group: Pm (#6)

Basic Information

Formula
NbCdW2
Alex-ID
agm002111102
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
142.00
ų
Cell a
2.8044
Å
Cell b
4.5274
Å
Cell c
11.1950
Å
α angle
90.00
°
β angle
92.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCdW2
Nb
2.00 · 25.0%
Cd
2.00 · 25.0%
W
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
0.1814
eV/atom
Corrected total energy
-72.3483
eV
Raw total energy
-72.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
5.0221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_526_spg63

Decomposition

Nb2W5 Cd NbW

Computed at

2021-11-11 14:38:56.934384

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: agm002111102).

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 agm002111102
data_agm002111102
_cell_length_a     2.80438
_cell_length_b     4.52737
_cell_length_c     11.19495
_cell_angle_alpha  90.00000
_cell_angle_beta   92.51176
_cell_angle_gamma  90.00000
_cell_volume       141.99963
_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 0.67883 0.50000 0.67415 1.00000
  Nb2 Nb 0.74145 0.00000 0.02751 1.00000
  Cd1 Cd 0.49805 0.00000 0.30438 1.00000
  Cd2 Cd 0.20875 0.50000 0.16871 1.00000
  W1 W 0.37014 0.50000 0.91020 1.00000
  W2 W 0.31268 0.00000 0.55546 1.00000
  W3 W 0.96764 0.50000 0.44616 1.00000
  W4 W 0.02587 0.00000 0.79426 1.00000
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