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Ac3Sc5Rh

Alexandria ALEX

Alex-ID: agm072249190 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Sc5Rh
Alex-ID
agm072249190
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.94
ų
Cell a
7.7750
Å
Cell b
7.7750
Å
Cell c
6.4357
Å
α angle
76.42
°
β angle
76.42
°
γ angle
125.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sc5Rh
Ac
3.00 · 33.3%
Sc
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.0226
eV/atom
Corrected total energy
-51.5374
eV
Raw total energy
-51.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.4414
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Sc44Rh7 Sc57Rh13 Ac

Computed at

2024-09-24 19:58:05.067315

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: agm072249190).

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 agm072249190
data_agm072249190
_cell_length_a     7.77495
_cell_length_b     7.77495
_cell_length_c     6.43572
_cell_angle_alpha  76.42380
_cell_angle_beta   76.42380
_cell_angle_gamma  125.69671
_cell_volume       270.94151
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.11373 0.37953 0.52062 1.00000
  Sc3 Sc 0.88627 0.62047 0.47938 1.00000
  Sc4 Sc 0.37953 0.11373 0.52062 1.00000
  Sc5 Sc 0.62047 0.88627 0.47938 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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