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Ru2W3

Alexandria ALEX

Alex-ID: agm005506473 · Space group: Fdd2 (#43)

Basic Information

Formula
Ru2W3
Alex-ID
agm005506473
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
154.89
ų
Cell a
8.1692
Å
Cell b
7.1161
Å
Cell c
5.3139
Å
α angle
80.76
°
β angle
59.29
°
γ angle
39.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2W3
Ru
4.00 · 40.0%
W
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-113.0168
eV
Raw total energy
-113.0168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
8.4870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ru3W W

Computed at

2023-03-20 12:42:57.246710

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: agm005506473).

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 agm005506473
data_agm005506473
_cell_length_a     8.16916
_cell_length_b     7.11613
_cell_length_c     5.31392
_cell_angle_alpha  80.76148
_cell_angle_beta   59.29383
_cell_angle_gamma  39.94469
_cell_volume       154.88952
_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
  Ru1 Ru 0.20875 0.89402 0.35029 1.00000
  Ru2 Ru 0.54694 0.35029 0.89402 1.00000
  Ru3 Ru 0.35598 0.04125 0.70306 1.00000
  Ru4 Ru 0.89971 0.70306 0.04125 1.00000
  W1 W 0.74769 0.45892 0.36592 1.00000
  W2 W 0.42747 0.36592 0.45892 1.00000
  W3 W 0.79108 0.50231 0.82253 1.00000
  W4 W 0.88408 0.82253 0.50231 1.00000
  W5 W 0.06915 0.93085 0.93085 1.00000
  W6 W 0.31915 0.18085 0.18085 1.00000
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