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Sr3Ca7

Alexandria ALEX

Alex-ID: agm010133110 · Space group: P-1 (#2)

Basic Information

Formula
Sr3Ca7
Alex-ID
agm010133110
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
455.45
ų
Cell a
6.9207
Å
Cell b
8.0333
Å
Cell c
8.9517
Å
α angle
76.95
°
β angle
75.16
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca7
Sr
3.00 · 30.0%
Ca
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-18.9069
eV
Raw total energy
-18.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
12.8824
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B7_79_spg2

Decomposition

Ca Sr

Computed at

2024-05-10 23:59:35.892430

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: agm010133110).

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 agm010133110
data_agm010133110
_cell_length_a     6.92069
_cell_length_b     8.03325
_cell_length_c     8.95172
_cell_angle_alpha  76.95329
_cell_angle_beta   75.16076
_cell_angle_gamma  73.75083
_cell_volume       455.45014
_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
  Sr2 Sr 0.79113 0.20470 0.40575 1.00000
  Sr3 Sr 0.20887 0.79530 0.59425 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.80144 0.69597 0.39878 1.00000
  Ca3 Ca 0.19856 0.30403 0.60122 1.00000
  Ca4 Ca 0.60052 0.89612 0.80314 1.00000
  Ca5 Ca 0.39948 0.10388 0.19686 1.00000
  Ca6 Ca 0.59810 0.40159 0.80561 1.00000
  Ca7 Ca 0.40190 0.59841 0.19439 1.00000
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