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Sr3CaIn3

Alexandria ALEX

Alex-ID: agm005993569 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3CaIn3
Alex-ID
agm005993569
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
509.89
ų
Cell a
8.1517
Å
Cell b
8.1517
Å
Cell c
7.6815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaIn3
Sr
6.00 · 42.9%
Ca
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-35.4863
eV
Raw total energy
-35.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
9.9581
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

SrCaIn SrIn

Computed at

2023-08-07 18:00:57.688425

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: agm005993569).

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 agm005993569
data_agm005993569
_cell_length_a     8.15167
_cell_length_b     8.15167
_cell_length_c     7.68145
_cell_angle_alpha  90.00261
_cell_angle_beta   90.00262
_cell_angle_gamma  87.37352
_cell_volume       509.89476
_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 0.24159 0.24159 0.49997 1.00000
  Sr2 Sr 0.25377 0.74623 0.50000 1.00000
  Sr3 Sr 0.74623 0.25377 0.50000 1.00000
  Sr4 Sr 0.27664 0.72336 1.00000 1.00000
  Sr5 Sr 0.72336 0.27664 0.00000 1.00000
  Sr6 Sr 0.75841 0.75841 0.50003 1.00000
  Ca1 Ca 0.24152 0.24152 0.99998 1.00000
  Ca2 Ca 0.75848 0.75848 0.00002 1.00000
  In1 In 0.00000 0.00000 0.78357 1.00000
  In2 In 0.49999 0.99999 0.23531 1.00000
  In3 In 0.99999 0.49999 0.23531 1.00000
  In4 In 0.50001 0.00001 0.76469 1.00000
  In5 In 0.00001 0.50001 0.76469 1.00000
  In6 In 1.00000 1.00000 0.21643 1.00000
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