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AcAl4Rh

Alexandria ALEX

Alex-ID: agm003748899 · Space group: Pmma (#51)

Basic Information

Formula
AcAl4Rh
Alex-ID
agm003748899
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
243.80
ų
Cell a
4.2040
Å
Cell b
7.3835
Å
Cell c
7.8541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl4Rh
Ac
2.00 · 16.7%
Al
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6240
eV/atom
Corrected total energy
-60.3717
eV
Raw total energy
-60.3717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
2.9040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_589_spg51

Decomposition

Ac3Al8 AcAl5Rh2 Al5Rh2

Computed at

2022-04-18 05:47:16.114294

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: agm003748899).

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 agm003748899
data_agm003748899
_cell_length_a     4.20405
_cell_length_b     7.38350
_cell_length_c     7.85415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.79736
_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 0.61075 0.75000 1.00000
  Ac2 Ac 0.00000 0.38925 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.95340 0.75000 1.00000
  Al4 Al 0.50000 0.04660 0.25000 1.00000
  Al5 Al 0.50000 0.72074 0.06593 1.00000
  Al6 Al 0.50000 0.27926 0.93407 1.00000
  Al7 Al 0.50000 0.72074 0.43407 1.00000
  Al8 Al 0.50000 0.27926 0.56593 1.00000
  Rh1 Rh 0.00000 0.18328 0.75000 1.00000
  Rh2 Rh 0.00000 0.81672 0.25000 1.00000
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