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Sr2Ca3Sb4

Alexandria ALEX

Alex-ID: agm005691237 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Ca3Sb4
Alex-ID
agm005691237
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.98
ų
Cell a
4.9766
Å
Cell b
7.1170
Å
Cell c
9.4392
Å
α angle
104.53
°
β angle
108.95
°
γ angle
83.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Sb4
Sr
2.00 · 22.2%
Ca
3.00 · 33.3%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.8346
eV/atom
Corrected total energy
-33.3865
eV
Raw total energy
-33.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0858
eV
DOS at Fermi level
1.8654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_771_spg2

Decomposition

Sr2Ca3Sb4

Computed at

2023-06-26 19:56:18.701823

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: agm005691237).

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 agm005691237
data_agm005691237
_cell_length_a     4.97656
_cell_length_b     7.11697
_cell_length_c     9.43922
_cell_angle_alpha  104.53307
_cell_angle_beta   108.94969
_cell_angle_gamma  83.94039
_cell_volume       305.97658
_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 0.67241 0.08588 0.33174 1.00000
  Sr2 Sr 0.32759 0.91412 0.66826 1.00000
  Ca1 Ca 0.11475 0.54408 0.24233 1.00000
  Ca2 Ca 0.88525 0.45592 0.75767 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.52889 0.72388 0.99602 1.00000
  Sb2 Sb 0.25277 0.30663 0.52002 1.00000
  Sb3 Sb 0.47111 0.27612 0.00398 1.00000
  Sb4 Sb 0.74723 0.69337 0.47998 1.00000
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