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SrCa3In4

Alexandria ALEX

Alex-ID: agm017243439 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
SrCa3In4
Alex-ID
agm017243439
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
239.47
ų
Cell a
4.0166
Å
Cell b
5.4626
Å
Cell c
10.9142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3In4
Sr
1.00 · 12.5%
Ca
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-22.2471
eV
Raw total energy
-22.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.2198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

SrCa2In3 CaIn

Computed at

2025-02-04 08:58:34

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: agm017243439).

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 agm017243439
data_agm017243439
_cell_length_a     4.01664
_cell_length_b     5.46260
_cell_length_c     10.91425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.47266
_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 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.25196 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.74804 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.74167 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.50000 0.50000 0.25833 1.00000
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