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Ac2AlSbRh6

Alexandria ALEX

Alex-ID: agm004933262 · Space group: P-1 (#2)

Basic Information

Formula
Ac2AlSbRh6
Alex-ID
agm004933262
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.65
ų
Cell a
6.7941
Å
Cell b
6.1759
Å
Cell c
6.9391
Å
α angle
62.41
°
β angle
59.16
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AlSbRh6
Ac
2.00 · 20.0%
Al
1.00 · 10.0%
Sb
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-65.4973
eV
Raw total energy
-65.4973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
8.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

AcRh3 AcSbRh2 AlRh

Computed at

2022-07-17 20:32:30.114034

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: agm004933262).

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 agm004933262
data_agm004933262
_cell_length_a     6.79412
_cell_length_b     6.17590
_cell_length_c     6.93913
_cell_angle_alpha  62.40864
_cell_angle_beta   59.16322
_cell_angle_gamma  89.91669
_cell_volume       210.65019
_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 0.69055 0.28394 0.58884 1.00000
  Ac2 Ac 0.30945 0.71606 0.41116 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 1.00000 1.00000 0.00000 1.00000
  Rh1 Rh 0.31585 0.18051 0.48288 1.00000
  Rh2 Rh 0.88158 0.83058 0.77099 1.00000
  Rh3 Rh 0.19937 0.66682 0.91216 1.00000
  Rh4 Rh 0.80063 0.33318 0.08784 1.00000
  Rh5 Rh 0.11841 0.16942 0.22901 1.00000
  Rh6 Rh 0.68415 0.81949 0.51712 1.00000
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