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SrCa8

Alexandria ALEX

Alex-ID: agm014693692 · Space group: P-1 (#2)

Basic Information

Formula
SrCa8
Alex-ID
agm014693692
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
783.02
ų
Cell a
7.5817
Å
Cell b
9.4017
Å
Cell c
11.8388
Å
α angle
89.97
°
β angle
104.98
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa8
Sr
2.00 · 11.1%
Ca
16.00 · 88.9%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-35.1916
eV
Raw total energy
-35.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
19.4173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_288_spg2

Decomposition

Ca Sr

Computed at

2025-01-22 08:04:21

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: agm014693692).

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 agm014693692
data_agm014693692
_cell_length_a     7.58170
_cell_length_b     9.40168
_cell_length_c     11.83878
_cell_angle_alpha  89.96992
_cell_angle_beta   104.97672
_cell_angle_gamma  105.59976
_cell_volume       783.02189
_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 0.22215 0.97227 0.28632 1.00000
  Sr2 Sr 0.77785 0.02773 0.71368 1.00000
  Ca1 Ca 0.44491 0.69060 0.49096 1.00000
  Ca2 Ca 0.88668 0.63776 0.06110 1.00000
  Ca3 Ca 0.55882 0.30962 0.17464 1.00000
  Ca4 Ca 0.54918 0.30678 0.84301 1.00000
  Ca5 Ca 0.45082 0.69322 0.15699 1.00000
  Ca6 Ca 0.44118 0.69038 0.82536 1.00000
  Ca7 Ca 0.11332 0.36224 0.93890 1.00000
  Ca8 Ca 0.55509 0.30940 0.50904 1.00000
  Ca9 Ca 0.11161 0.36855 0.26809 1.00000
  Ca10 Ca 0.11440 0.36286 0.60018 1.00000
  Ca11 Ca 0.22099 0.96898 0.62191 1.00000
  Ca12 Ca 0.77376 0.02987 0.04774 1.00000
  Ca13 Ca 0.77901 0.03102 0.37809 1.00000
  Ca14 Ca 0.22624 0.97013 0.95226 1.00000
  Ca15 Ca 0.88839 0.63145 0.73191 1.00000
  Ca16 Ca 0.88560 0.63714 0.39982 1.00000
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