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Nb(CrW3)2

Alexandria ALEX

Alex-ID: agm005661872 · Space group: C2/m (#12)

Basic Information

Formula
Nb(CrW3)2
Alex-ID
agm005661872
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.78
ų
Cell a
5.0484
Å
Cell b
6.3327
Å
Cell c
4.9955
Å
α angle
101.40
°
β angle
90.07
°
γ angle
66.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(CrW3)2
Nb
1.00 · 11.1%
Cr
2.00 · 22.2%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
0.3348
eV/atom
Corrected total energy
-104.0225
eV
Raw total energy
-104.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2179_spg12

Decomposition

NbW5 NbW12 Cr

Computed at

2023-07-06 22:59:39.580347

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: agm005661872).

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 agm005661872
data_agm005661872
_cell_length_a     5.04839
_cell_length_b     6.33271
_cell_length_c     4.99548
_cell_angle_alpha  101.39542
_cell_angle_beta   90.06687
_cell_angle_gamma  66.27359
_cell_volume       142.77748
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.81087 0.36819 0.84842 1.00000
  Cr2 Cr 0.18913 0.63181 0.15158 1.00000
  W1 W 0.74445 0.99908 0.49945 1.00000
  W2 W 0.25555 0.00092 0.50055 1.00000
  W3 W 0.24287 0.51230 0.62700 1.00000
  W4 W 0.38616 0.22440 0.06033 1.00000
  W5 W 0.61384 0.77560 0.93966 1.00000
  W6 W 0.75713 0.48769 0.37300 1.00000
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