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Sr8CaIn2

Alexandria ALEX

Alex-ID: agm005909481 · Space group: C2/m (#12)

Basic Information

Formula
Sr8CaIn2
Alex-ID
agm005909481
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
500.83
ų
Cell a
5.7084
Å
Cell b
9.0638
Å
Cell c
10.8190
Å
α angle
111.13
°
β angle
105.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8CaIn2
Sr
8.00 · 72.7%
Ca
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-22.6164
eV
Raw total energy
-22.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
12.2444
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Sr28In11 Ca8In3 Sr

Computed at

2023-09-25 07:09:35

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: agm005909481).

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 agm005909481
data_agm005909481
_cell_length_a     5.70842
_cell_length_b     9.06379
_cell_length_c     10.81900
_cell_angle_alpha  111.12682
_cell_angle_beta   105.29654
_cell_angle_gamma  90.00000
_cell_volume       500.83045
_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 0.60364 0.48598 0.20727 1.00000
  Sr2 Sr 0.32021 0.05409 0.64042 1.00000
  Sr3 Sr 0.18713 0.29076 0.37426 1.00000
  Sr4 Sr 0.03856 0.75041 0.07713 1.00000
  Sr5 Sr 0.81287 0.70924 0.62574 1.00000
  Sr6 Sr 0.67979 0.94591 0.35958 1.00000
  Sr7 Sr 0.39636 0.51402 0.79273 1.00000
  Sr8 Sr 0.96144 0.24959 0.92287 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  In1 In 0.19205 0.68902 0.38410 1.00000
  In2 In 0.80795 0.31098 0.61590 1.00000
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