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HEAS Data Platform · Materials Science Database

Zr3W

Alexandria ALEX

Alex-ID: agm005494050 · Space group: Pmmn (#59)

Basic Information

Formula
Zr3W
Alex-ID
agm005494050
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
170.34
ų
Cell a
4.8333
Å
Cell b
5.7965
Å
Cell c
6.0801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3W
Zr
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2918
eV/atom
Formation energy
0.2370
eV/atom
Corrected total energy
-75.2993
eV
Raw total energy
-75.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
8.2435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1457_spg59

Decomposition

ZrW2 Zr

Computed at

2023-03-19 05:17:52.141539

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: agm005494050).

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 agm005494050
data_agm005494050
_cell_length_a     4.83329
_cell_length_b     5.79649
_cell_length_c     6.08011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.34122
_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 0.50000 0.61065 0.00000 1.00000
  Zr2 Zr 0.00000 0.84437 0.25274 1.00000
  Zr3 Zr 0.50000 0.15563 0.24726 1.00000
  Zr4 Zr 0.00000 0.38935 0.50000 1.00000
  Zr5 Zr 0.00000 0.84437 0.74726 1.00000
  Zr6 Zr 0.50000 0.15563 0.75274 1.00000
  W1 W 0.00000 0.30816 0.00000 1.00000
  W2 W 0.50000 0.69184 0.50000 1.00000
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