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Ac3Sn6Rh5

Alexandria ALEX

Alex-ID: agm005706495 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Sn6Rh5
Alex-ID
agm005706495
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
644.47
ų
Cell a
4.4946
Å
Cell b
10.1557
Å
Cell c
14.1191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sn6Rh5
Ac
6.00 · 21.4%
Sn
12.00 · 42.9%
Rh
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.6695
eV/atom
Corrected total energy
-164.9441
eV
Raw total energy
-164.9441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
12.5141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

AcSn2Rh Ac(SnRh)2

Computed at

2023-06-30 15:52:17.401147

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: agm005706495).

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 agm005706495
data_agm005706495
_cell_length_a     4.49456
_cell_length_b     10.15568
_cell_length_c     14.11910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       644.47081
_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 0.24722 0.69720 1.00000
  Ac2 Ac 0.50000 0.75278 0.19720 1.00000
  Ac3 Ac 0.50000 0.75278 0.80280 1.00000
  Ac4 Ac 0.00000 0.27004 0.00000 1.00000
  Ac5 Ac 0.50000 0.72996 0.50000 1.00000
  Ac6 Ac 0.00000 0.24722 0.30280 1.00000
  Sn1 Sn 0.00000 0.98622 0.84476 1.00000
  Sn2 Sn 0.50000 0.01378 0.65524 1.00000
  Sn3 Sn 0.50000 0.41127 0.82158 1.00000
  Sn4 Sn 0.50000 0.59481 0.00000 1.00000
  Sn5 Sn 0.00000 0.40519 0.50000 1.00000
  Sn6 Sn 0.00000 0.58873 0.67842 1.00000
  Sn7 Sn 0.00000 0.58873 0.32158 1.00000
  Sn8 Sn 0.50000 0.97216 0.00000 1.00000
  Sn9 Sn 0.00000 0.98622 0.15524 1.00000
  Sn10 Sn 0.50000 0.41127 0.17842 1.00000
  Sn11 Sn 0.00000 0.02784 0.50000 1.00000
  Sn12 Sn 0.50000 0.01378 0.34476 1.00000
  Rh1 Rh 0.00000 0.54346 0.88868 1.00000
  Rh2 Rh 0.00000 0.86220 0.65767 1.00000
  Rh3 Rh 0.00000 0.79963 1.00000 1.00000
  Rh4 Rh 0.50000 0.45654 0.61132 1.00000
  Rh5 Rh 0.50000 0.20037 0.50000 1.00000
  Rh6 Rh 0.00000 0.54346 0.11132 1.00000
  Rh7 Rh 0.50000 0.45654 0.38868 1.00000
  Rh8 Rh 0.00000 0.86220 0.34233 1.00000
  Rh9 Rh 0.50000 0.13780 0.84233 1.00000
  Rh10 Rh 0.50000 0.13780 0.15767 1.00000
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