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Sr9Ca4

Alexandria ALEX

Alex-ID: agm031883285 · Space group: I4/m (#87)

Basic Information

Formula
Sr9Ca4
Alex-ID
agm031883285
Elements
2
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
656.90
ų
Cell a
11.0039
Å
Cell b
11.0039
Å
Cell c
11.0039
Å
α angle
94.03
°
β angle
94.03
°
γ angle
149.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr9Ca4
Sr
9.00 · 69.2%
Ca
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-22.9791
eV
Raw total energy
-22.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
16.1145
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A4B9_230_spg87

Decomposition

Ca Sr

Computed at

2025-03-25 05:13:27

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: agm031883285).

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 agm031883285
data_agm031883285
_cell_length_a     11.00393
_cell_length_b     11.00393
_cell_length_c     11.00393
_cell_angle_alpha  94.03137
_cell_angle_beta   94.03137
_cell_angle_gamma  149.24870
_cell_volume       656.90187
_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 0.46383 0.69890 0.16272 1.00000
  Sr2 Sr 0.53617 0.30110 0.83728 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.69890 0.53617 0.23507 1.00000
  Sr5 Sr 0.30110 0.46383 0.76493 1.00000
  Sr6 Sr 0.84562 0.76581 0.61143 1.00000
  Sr7 Sr 0.15438 0.23419 0.38857 1.00000
  Sr8 Sr 0.23419 0.84562 0.07980 1.00000
  Sr9 Sr 0.76581 0.15438 0.92020 1.00000
  Ca1 Ca 0.60940 0.92832 0.53772 1.00000
  Ca2 Ca 0.07168 0.60940 0.68108 1.00000
  Ca3 Ca 0.39060 0.07168 0.46228 1.00000
  Ca4 Ca 0.92832 0.39060 0.31892 1.00000
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