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MoOs4Ru2Rh

Alexandria ALEX

Alex-ID: agm004868992 · Space group: Imm2 (#44)

Basic Information

Formula
MoOs4Ru2Rh
Alex-ID
agm004868992
Elements
4
Sites
16
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
230.70
ų
Cell a
7.2329
Å
Cell b
7.2329
Å
Cell c
5.4548
Å
α angle
112.20
°
β angle
112.20
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoOs4Ru2Rh
Mo
2.00 · 12.5%
Os
8.00 · 50.0%
Ru
4.00 · 25.0%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.0573
eV/atom
Corrected total energy
-162.3900
eV
Raw total energy
-162.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
16.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_603_spg46

Decomposition

MoOs7 MoOs2Ru5 Os2Ru MoRuRh2

Computed at

2022-07-17 06:07:06.543319

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: agm004868992).

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 agm004868992
data_agm004868992
_cell_length_a     7.23286
_cell_length_b     7.23287
_cell_length_c     5.45484
_cell_angle_alpha  112.19699
_cell_angle_beta   112.19708
_cell_angle_gamma  98.19257
_cell_volume       230.69935
_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 0.56019 0.43499 0.49716 1.00000
  Mo2 Mo 0.06501 0.93981 0.00284 1.00000
  Os1 Os 0.31824 0.68680 0.00281 1.00000
  Os2 Os 0.81320 0.18177 0.49719 1.00000
  Os3 Os 0.31921 0.68624 0.50240 1.00000
  Os4 Os 0.81376 0.18079 0.99760 1.00000
  Os5 Os 0.68360 0.81647 0.00427 1.00000
  Os6 Os 0.68353 0.81640 0.49573 1.00000
  Os7 Os 0.18518 0.31475 0.50182 1.00000
  Os8 Os 0.18525 0.31482 0.99818 1.00000
  Ru1 Ru 0.43784 0.06211 0.99684 1.00000
  Ru2 Ru 0.43790 0.06217 0.50316 1.00000
  Ru3 Ru 0.06350 0.94097 0.50253 1.00000
  Ru4 Ru 0.55904 0.43649 0.99747 1.00000
  Rh1 Rh 0.93714 0.56258 0.99945 1.00000
  Rh2 Rh 0.93742 0.56286 0.50054 1.00000
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