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Mo3Ru3Rh

Alexandria ALEX

Alex-ID: agm005990607 · Space group: Cmmm (#65)

Basic Information

Formula
Mo3Ru3Rh
Alex-ID
agm005990607
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.57
ų
Cell a
6.0722
Å
Cell b
6.0722
Å
Cell c
5.9288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Ru3Rh
Mo
6.00 · 42.9%
Ru
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3118
eV/atom
Formation energy
0.2247
eV/atom
Corrected total energy
-132.1984
eV
Raw total energy
-132.1984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.5005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

MoRu3 Mo MoRh

Computed at

2023-08-06 08:15:10.113296

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: agm005990607).

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 agm005990607
data_agm005990607
_cell_length_a     6.07215
_cell_length_b     6.07215
_cell_length_c     5.92882
_cell_angle_alpha  89.99990
_cell_angle_beta   89.99990
_cell_angle_gamma  91.02951
_cell_volume       218.56659
_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 0.00003 0.00003 0.74725 1.00000
  Mo2 Mo 0.49996 0.00003 0.25096 1.00000
  Mo3 Mo 0.00003 0.49996 0.25096 1.00000
  Mo4 Mo 0.50004 0.99997 0.74904 1.00000
  Mo5 Mo 0.99997 0.50004 0.74904 1.00000
  Mo6 Mo 0.99997 0.99997 0.25275 1.00000
  Ru1 Ru 0.27610 0.27610 0.50002 1.00000
  Ru2 Ru 0.27611 0.72389 0.50000 1.00000
  Ru3 Ru 0.72389 0.27611 0.50000 1.00000
  Ru4 Ru 0.26829 0.73171 1.00000 1.00000
  Ru5 Ru 0.73171 0.26829 0.00000 1.00000
  Ru6 Ru 0.72390 0.72390 0.49998 1.00000
  Rh1 Rh 0.28755 0.28755 0.99998 1.00000
  Rh2 Rh 0.71245 0.71245 0.00002 1.00000
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