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Ac3Al7Rh4

Alexandria ALEX

Alex-ID: agm005705565 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Al7Rh4
Alex-ID
agm005705565
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.67
ų
Cell a
4.3305
Å
Cell b
8.3467
Å
Cell c
8.7748
Å
α angle
72.13
°
β angle
75.71
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al7Rh4
Ac
3.00 · 21.4%
Al
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.6863
eV/atom
Corrected total energy
-77.5578
eV
Raw total energy
-77.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
7.3593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

AcAl2Rh AlRh

Computed at

2023-06-29 16:16:24.039000

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: agm005705565).

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 agm005705565
data_agm005705565
_cell_length_a     4.33046
_cell_length_b     8.34673
_cell_length_c     8.77475
_cell_angle_alpha  72.13262
_cell_angle_beta   75.71433
_cell_angle_gamma  74.96492
_cell_volume       286.67252
_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 0.30391 0.19302 0.19916 1.00000
  Ac2 Ac 0.69609 0.80698 0.80084 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31605 0.85618 0.51173 1.00000
  Al2 Al 0.49605 0.21495 0.79295 1.00000
  Al3 Al 0.84744 0.38348 0.92164 1.00000
  Al4 Al 0.68395 0.14382 0.48827 1.00000
  Al5 Al 0.15256 0.61652 0.07835 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50395 0.78505 0.20705 1.00000
  Rh1 Rh 0.65836 0.47431 0.20897 1.00000
  Rh2 Rh 0.34164 0.52569 0.79103 1.00000
  Rh3 Rh 0.88964 0.88951 0.33121 1.00000
  Rh4 Rh 0.11036 0.11049 0.66879 1.00000
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