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Ac5Cu2Rh5

Alexandria ALEX

Alex-ID: agm005666188 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Cu2Rh5
Alex-ID
agm005666188
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.41
ų
Cell a
4.1972
Å
Cell b
7.9330
Å
Cell c
9.3821
Å
α angle
88.68
°
β angle
77.07
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Cu2Rh5
Ac
5.00 · 41.7%
Cu
2.00 · 16.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.4957
eV/atom
Corrected total energy
-71.5673
eV
Raw total energy
-71.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0767
eV
DOS at Fermi level
5.2928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Cu AcRh

Computed at

2023-06-18 23:05:49.714551

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: agm005666188).

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 agm005666188
data_agm005666188
_cell_length_a     4.19722
_cell_length_b     7.93296
_cell_length_c     9.38209
_cell_angle_alpha  88.68033
_cell_angle_beta   77.07430
_cell_angle_gamma  74.65868
_cell_volume       293.40737
_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
  Ac1 Ac 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.67441 0.72370 0.92748 1.00000
  Ac3 Ac 0.37356 0.92213 0.33074 1.00000
  Ac4 Ac 0.62644 0.07787 0.66926 1.00000
  Ac5 Ac 0.32559 0.27630 0.07252 1.00000
  Cu1 Cu 0.37966 0.47972 0.76096 1.00000
  Cu2 Cu 0.62034 0.52028 0.23904 1.00000
  Rh1 Rh 0.71304 0.21860 0.35532 1.00000
  Rh2 Rh 0.93637 0.30579 0.82149 1.00000
  Rh3 Rh 0.06363 0.69421 0.17851 1.00000
  Rh4 Rh 0.28696 0.78140 0.64468 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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