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Cu2MoRh6

Alexandria ALEX

Alex-ID: agm005751248 · Space group: Imm2 (#44)

Basic Information

Formula
Cu2MoRh6
Alex-ID
agm005751248
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
137.82
ų
Cell a
3.6520
Å
Cell b
7.7043
Å
Cell c
7.7044
Å
α angle
41.09
°
β angle
76.29
°
γ angle
76.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2MoRh6
Cu
2.00 · 22.2%
Mo
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4384
eV/atom
Formation energy
0.3191
eV/atom
Corrected total energy
-60.3881
eV
Raw total energy
-60.3881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
11.4302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1361_spg44

Decomposition

MoRh8 MoRh3 Cu

Computed at

2023-07-06 23:15:52.308127

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: agm005751248).

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 agm005751248
data_agm005751248
_cell_length_a     3.65203
_cell_length_b     7.70435
_cell_length_c     7.70436
_cell_angle_alpha  41.08698
_cell_angle_beta   76.28531
_cell_angle_gamma  76.28528
_cell_volume       137.82286
_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
  Cu1 Cu 0.88380 0.61606 0.61606 1.00000
  Cu2 Cu 0.08374 0.41618 0.41618 1.00000
  Mo1 Mo 0.08068 0.91942 0.91942 1.00000
  Rh1 Rh 0.68212 0.07430 0.56154 1.00000
  Rh2 Rh 0.30627 0.96643 0.42102 1.00000
  Rh3 Rh 0.30627 0.42102 0.96643 1.00000
  Rh4 Rh 0.48750 0.76409 0.26097 1.00000
  Rh5 Rh 0.48750 0.26097 0.76409 1.00000
  Rh6 Rh 0.68212 0.56154 0.07430 1.00000
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