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MoRhW

Alexandria ALEX

Alex-ID: agm002101774 · Space group: C2 (#5)

Basic Information

Formula
MoRhW
Alex-ID
agm002101774
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
184.26
ų
Cell a
5.3005
Å
Cell b
4.8585
Å
Cell c
8.4096
Å
α angle
90.00
°
β angle
121.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoRhW
Mo
4.00 · 33.3%
Rh
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-124.3641
eV
Raw total energy
-124.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.1460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2912_spg5

Decomposition

Rh2W Mo4W MoW6

Computed at

2021-11-11 10:40:55.276181

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: agm002101774).

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 agm002101774
data_agm002101774
_cell_length_a     5.30046
_cell_length_b     4.85851
_cell_length_c     8.40958
_cell_angle_alpha  90.00000
_cell_angle_beta   121.70054
_cell_angle_gamma  90.00000
_cell_volume       184.25612
_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 0.60794 0.50000 1.00000
  Mo2 Mo 0.50000 0.10794 0.00000 1.00000
  Mo3 Mo 0.00000 0.94701 0.00000 1.00000
  Mo4 Mo 0.00000 0.44701 0.50000 1.00000
  Rh1 Rh 0.99470 0.94432 0.33161 1.00000
  Rh2 Rh 0.00530 0.94432 0.66839 1.00000
  Rh3 Rh 0.99470 0.44432 0.83161 1.00000
  Rh4 Rh 0.00530 0.44432 0.16839 1.00000
  W1 W 0.50176 0.10843 0.33455 1.00000
  W2 W 0.49824 0.10843 0.66545 1.00000
  W3 W 0.50176 0.60843 0.83455 1.00000
  W4 W 0.49824 0.60843 0.16545 1.00000
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