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SrCaSb

Alexandria ALEX

Alex-ID: agm004064667 · Space group: I4mm (#107)

Basic Information

Formula
SrCaSb
Alex-ID
agm004064667
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
109.69
ų
Cell a
6.9503
Å
Cell b
6.9503
Å
Cell c
4.1753
Å
α angle
72.52
°
β angle
72.52
°
γ angle
34.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaSb
Sb
1.00 · 33.3%
Ca
1.00 · 33.3%
Sr
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-9.6696
eV
Raw total energy
-9.6696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3270
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

SrCaSb

Computed at

2023-01-06 21:49:45

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: agm004064667).

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 agm004064667
data_agm004064667
_cell_length_a     6.95030
_cell_length_b     6.95031
_cell_length_c     4.17529
_cell_angle_alpha  72.52018
_cell_angle_beta   72.52003
_cell_angle_gamma  34.95934
_cell_volume       109.68999
_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
  Sb1 Sb 0.34558 0.34557 0.65442 1.00000
  Ca1 Ca 0.95848 0.95852 0.04152 1.00000
  Sr1 Sr 0.69594 0.69591 0.30406 1.00000
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