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Mo3Ru4W

Alexandria ALEX

Alex-ID: agm047623097 · Space group: Pmma (#51)

Basic Information

Formula
Mo3Ru4W
Alex-ID
agm047623097
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
238.38
ų
Cell a
4.7668
Å
Cell b
5.6019
Å
Cell c
8.9269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Ru4W
Mo
6.00 · 37.5%
Ru
8.00 · 50.0%
W
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-164.6279
eV
Raw total energy
-164.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
17.4163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

MoRu6W Mo4W MoRu3

Computed at

2024-10-22 10:23:52.935625

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: agm047623097).

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 agm047623097
data_agm047623097
_cell_length_a     4.76684
_cell_length_b     5.60194
_cell_length_c     8.92692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.38034
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.15056 0.50000 0.75000 1.00000
  Mo4 Mo 0.84944 0.50000 0.25000 1.00000
  Mo5 Mo 0.14868 0.00000 0.75000 1.00000
  Mo6 Mo 0.85132 0.00000 0.25000 1.00000
  Ru1 Ru 0.00000 0.25043 0.00000 1.00000
  Ru2 Ru 0.00000 0.25043 0.50000 1.00000
  Ru3 Ru 0.00000 0.74957 0.00000 1.00000
  Ru4 Ru 0.00000 0.74957 0.50000 1.00000
  Ru5 Ru 0.64587 0.24992 0.75000 1.00000
  Ru6 Ru 0.35413 0.24992 0.25000 1.00000
  Ru7 Ru 0.35413 0.75008 0.25000 1.00000
  Ru8 Ru 0.64587 0.75008 0.75000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
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