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Ac2Sm2In3

Alexandria ALEX

Alex-ID: agm009952154 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Sm2In3
Alex-ID
agm009952154
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.73
ų
Cell a
5.5203
Å
Cell b
5.5203
Å
Cell c
9.0866
Å
α angle
72.21
°
β angle
72.21
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm2In3
Ac
2.00 · 28.6%
Sm
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.3201
eV/atom
Corrected total energy
-28.2137
eV
Raw total energy
-28.2137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

SmIn Ac4SmIn3

Computed at

2024-03-26 23:19:14

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: agm009952154).

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 agm009952154
data_agm009952154
_cell_length_a     5.52027
_cell_length_b     5.52027
_cell_length_c     9.08663
_cell_angle_alpha  72.21121
_cell_angle_beta   72.21121
_cell_angle_gamma  60.16408
_cell_volume       224.72956
_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 0.13558 0.13558 0.09437 1.00000
  Ac2 Ac 0.86442 0.86442 0.90563 1.00000
  Sm1 Sm 0.70870 0.70870 0.37425 1.00000
  Sm2 Sm 0.29130 0.29130 0.62575 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.57205 0.57205 0.78198 1.00000
  In3 In 0.42795 0.42795 0.21802 1.00000
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