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AcMg2(SnRh)2

Alexandria ALEX

Alex-ID: agm024117547 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcMg2(SnRh)2
Alex-ID
agm024117547
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.54
ų
Cell a
8.9924
Å
Cell b
8.9924
Å
Cell c
8.9924
Å
α angle
29.85
°
β angle
29.85
°
γ angle
29.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2(SnRh)2
Ac
1.00 · 14.3%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-33.9839
eV
Raw total energy
-33.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

AcSn2Rh AcSnRh Mg2SnRh3 Ac4Mg5Sn6

Computed at

2025-01-04 12:17:31

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: agm024117547).

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 agm024117547
data_agm024117547
_cell_length_a     8.99236
_cell_length_b     8.99236
_cell_length_c     8.99236
_cell_angle_alpha  29.85064
_cell_angle_beta   29.85064
_cell_angle_gamma  29.85064
_cell_volume       159.53582
_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
  Mg1 Mg 0.86086 0.86086 0.86086 1.00000
  Mg2 Mg 0.13914 0.13914 0.13914 1.00000
  Sn1 Sn 0.42002 0.42002 0.42002 1.00000
  Sn2 Sn 0.57998 0.57998 0.57998 1.00000
  Rh1 Rh 0.24470 0.24470 0.24470 1.00000
  Rh2 Rh 0.75530 0.75530 0.75530 1.00000
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