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Zr3Nb2WC6

Alexandria ALEX

Alex-ID: agm042872069 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Nb2WC6
Alex-ID
agm042872069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.26
ų
Cell a
5.5995
Å
Cell b
5.5995
Å
Cell c
5.6275
Å
α angle
80.50
°
β angle
80.50
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Nb2WC6
Zr
3.00 · 25.0%
Nb
2.00 · 16.7%
W
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5652
eV/atom
Corrected total energy
-120.8630
eV
Raw total energy
-120.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Zr5NbC6 Nb6C5 C WC

Computed at

2024-09-13 11:12:20.013865

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: agm042872069).

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 agm042872069
data_agm042872069
_cell_length_a     5.59946
_cell_length_b     5.59946
_cell_length_c     5.62750
_cell_angle_alpha  80.49791
_cell_angle_beta   80.49791
_cell_angle_gamma  119.98470
_cell_volume       144.26277
_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
  Zr1 Zr 0.83257 0.16743 0.50000 1.00000
  Zr2 Zr 0.16743 0.83257 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66639 0.33361 0.00000 1.00000
  Nb2 Nb 0.33361 0.66639 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  C1 C 0.59221 0.92149 0.23518 1.00000
  C2 C 0.74990 0.74990 0.76260 1.00000
  C3 C 0.40779 0.07851 0.76482 1.00000
  C4 C 0.92149 0.59221 0.23518 1.00000
  C5 C 0.25010 0.25010 0.23740 1.00000
  C6 C 0.07851 0.40779 0.76482 1.00000
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