Re3(Mo3W)2

Alexandria ALEX

Alex-ID: agm005610285 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Re3(Mo3W)2

Alex-ID

agm005610285

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

366.59

Å³

Cell a

9.0148

Cell b

4.8371

Cell c

8.4069

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Re3(Mo3W)2

6.00 · 27.3%

12.00 · 54.5%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.5357

eV/atom

Formation energy

0.5012

eV/atom

Corrected total energy

-245.4488

Raw total energy

-245.4488

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0033

DOS at Fermi level

15.6855

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_281_spg71

Decomposition

Re24Mo5 MoW6 Mo4W

Computed at

2023-06-12 18:46:42.307539

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: agm005610285).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005610285
data_agm005610285
_cell_length_a     9.01479
_cell_length_b     4.83706
_cell_length_c     8.40694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.58506
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.80793 1.00000
  Re3 Re 0.00000 0.50000 0.19207 1.00000
  Re4 Re 0.50000 0.00000 0.30793 1.00000
  Re5 Re 0.50000 0.00000 0.69207 1.00000
  Re6 Re 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.22141 0.49995 0.00000 1.00000
  Mo2 Mo 0.26869 0.49989 0.32588 1.00000
  Mo3 Mo 0.26869 0.49989 0.67412 1.00000
  Mo4 Mo 0.76869 0.00011 0.82588 1.00000
  Mo5 Mo 0.76869 0.00011 0.17412 1.00000
  Mo6 Mo 0.72141 0.00005 0.50000 1.00000
  Mo7 Mo 0.27859 0.99995 0.50000 1.00000
  Mo8 Mo 0.23131 0.99989 0.17412 1.00000
  Mo9 Mo 0.23131 0.99989 0.82588 1.00000
  Mo10 Mo 0.73131 0.50011 0.67412 1.00000
  Mo11 Mo 0.73131 0.50011 0.32588 1.00000
  Mo12 Mo 0.77859 0.50005 0.00000 1.00000
  W1 W 0.49999 0.24735 0.00000 1.00000
  W2 W 0.99999 0.25265 0.50000 1.00000
  W3 W 0.00001 0.74735 0.50000 1.00000
  W4 W 0.50001 0.75265 0.00000 1.00000

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