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Cu2Rh6W

Alexandria ALEX

Alex-ID: agm005751243 · Space group: Imm2 (#44)

Basic Information

Formula
Cu2Rh6W
Alex-ID
agm005751243
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
138.02
ų
Cell a
3.4425
Å
Cell b
7.9383
Å
Cell c
7.9383
Å
α angle
40.84
°
β angle
77.48
°
γ angle
77.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Rh6W
Cu
2.00 · 22.2%
Rh
6.00 · 66.7%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4369
eV/atom
Formation energy
0.3053
eV/atom
Corrected total energy
-62.6340
eV
Raw total energy
-62.6340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
11.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1361_spg44

Decomposition

Rh8W Rh3W Cu

Computed at

2023-07-06 23:27:15.015841

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: agm005751243).

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 agm005751243
data_agm005751243
_cell_length_a     3.44248
_cell_length_b     7.93831
_cell_length_c     7.93830
_cell_angle_alpha  40.83996
_cell_angle_beta   77.47964
_cell_angle_gamma  77.47966
_cell_volume       138.01601
_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 0.88450 0.61546 0.61546 1.00000
  Cu2 Cu 0.08103 0.41899 0.41899 1.00000
  Rh1 Rh 0.67981 0.07727 0.56310 1.00000
  Rh2 Rh 0.30945 0.97102 0.41004 1.00000
  Rh3 Rh 0.30945 0.41004 0.97102 1.00000
  Rh4 Rh 0.48664 0.76793 0.25884 1.00000
  Rh5 Rh 0.48664 0.25884 0.76793 1.00000
  Rh6 Rh 0.67981 0.56310 0.07727 1.00000
  W1 W 0.08265 0.91735 0.91735 1.00000
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