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AcSn2IrRh4

Alexandria ALEX

Alex-ID: agm004797151 · Space group: R-3m (#166)

Basic Information

Formula
AcSn2IrRh4
Alex-ID
agm004797151
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.67
ų
Cell a
4.5027
Å
Cell b
4.5027
Å
Cell c
9.1304
Å
α angle
75.72
°
β angle
75.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSn2IrRh4
Ac
1.00 · 12.5%
Sn
2.00 · 25.0%
Ir
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-53.2119
eV
Raw total energy
-53.2119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1254
eV
DOS at Fermi level
7.1933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ir4Rh3 Ir3Rh4 AcSn2Rh3

Computed at

2022-07-19 13:20:17.475263

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: agm004797151).

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 agm004797151
data_agm004797151
_cell_length_a     4.50268
_cell_length_b     4.50268
_cell_length_c     9.13036
_cell_angle_alpha  75.72493
_cell_angle_beta   75.72493
_cell_angle_gamma  60.00000
_cell_volume       153.67467
_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 0.00000 0.00000 1.00000
  Sn1 Sn 0.76727 0.76727 0.69818 1.00000
  Sn2 Sn 0.23273 0.23273 0.30182 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.40044 0.40044 0.79869 1.00000
  Rh2 Rh 0.87334 0.87334 0.37999 1.00000
  Rh3 Rh 0.12666 0.12666 0.62001 1.00000
  Rh4 Rh 0.59956 0.59956 0.20131 1.00000
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