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SrAc6In5

Alexandria ALEX

Alex-ID: agm006134337 · Space group: Immm (#71)

Basic Information

Formula
SrAc6In5
Alex-ID
agm006134337
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.63
ų
Cell a
5.8655
Å
Cell b
8.2874
Å
Cell c
10.2461
Å
α angle
113.86
°
β angle
106.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc6In5
Sr
1.00 · 8.3%
Ac
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-43.9111
eV
Raw total energy
-43.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ac5In3 SrAcIn AcIn

Computed at

2023-09-09 06:44:50.415443

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: agm006134337).

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 agm006134337
data_agm006134337
_cell_length_a     5.86546
_cell_length_b     8.28738
_cell_length_c     10.24605
_cell_angle_alpha  113.85616
_cell_angle_beta   106.62784
_cell_angle_gamma  90.00153
_cell_volume       432.62932
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.82305 0.56426 0.64622 1.00000
  Ac2 Ac 0.82300 0.08190 0.64617 1.00000
  Ac3 Ac 0.50006 0.72484 0.00009 1.00000
  Ac4 Ac 0.49994 0.27516 0.99991 1.00000
  Ac5 Ac 0.17700 0.91810 0.35383 1.00000
  Ac6 Ac 0.17695 0.43574 0.35378 1.00000
  In1 In 0.64919 0.14934 0.29855 1.00000
  In2 In 0.33244 0.33237 0.66475 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66756 0.66763 0.33525 1.00000
  In5 In 0.35081 0.85066 0.70145 1.00000
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