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Sr(Ca4Sb3)2

Alexandria ALEX

Alex-ID: agm006043544 · Space group: R-3 (#148)

Basic Information

Formula
Sr(Ca4Sb3)2
Alex-ID
agm006043544
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
526.40
ų
Cell a
9.2084
Å
Cell b
9.2084
Å
Cell c
9.2084
Å
α angle
57.97
°
β angle
57.97
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ca4Sb3)2
Sr
1.00 · 6.7%
Ca
8.00 · 53.3%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.9997
eV/atom
Corrected total energy
-57.4355
eV
Raw total energy
-57.4355
eV

Electronic Structure

Indirect band gap
0.9688
eV
Direct band gap
1.4195
eV
DOS at Fermi level
-0.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sr(CaSb)2 Ca5Sb3 Ca16Sb11

Computed at

2023-08-31 00:52:23.505993

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: agm006043544).

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 agm006043544
data_agm006043544
_cell_length_a     9.20844
_cell_length_b     9.20844
_cell_length_c     9.20844
_cell_angle_alpha  57.96860
_cell_angle_beta   57.96860
_cell_angle_gamma  57.96859
_cell_volume       526.39925
_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 0.00000 0.00000 1.00000
  Ca1 Ca 0.21747 0.55403 0.88420 1.00000
  Ca2 Ca 0.11580 0.78253 0.44597 1.00000
  Ca3 Ca 0.44597 0.11580 0.78253 1.00000
  Ca4 Ca 0.66688 0.66688 0.66688 1.00000
  Ca5 Ca 0.33312 0.33312 0.33312 1.00000
  Ca6 Ca 0.55403 0.88420 0.21747 1.00000
  Ca7 Ca 0.88420 0.21747 0.55403 1.00000
  Ca8 Ca 0.78253 0.44597 0.11580 1.00000
  Sb1 Sb 0.07493 0.41367 0.73858 1.00000
  Sb2 Sb 0.26142 0.92507 0.58633 1.00000
  Sb3 Sb 0.58633 0.26142 0.92507 1.00000
  Sb4 Sb 0.41367 0.73858 0.07493 1.00000
  Sb5 Sb 0.73858 0.07493 0.41367 1.00000
  Sb6 Sb 0.92507 0.58633 0.26142 1.00000
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