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Sr10Ca3

Alexandria ALEX

Alex-ID: agm017226981 · Space group: P-1 (#2)

Basic Information

Formula
Sr10Ca3
Alex-ID
agm017226981
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
670.14
ų
Cell a
7.2105
Å
Cell b
9.3494
Å
Cell c
11.0848
Å
α angle
75.40
°
β angle
70.75
°
γ angle
75.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr10Ca3
Sr
10.00 · 76.9%
Ca
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-22.6857
eV
Raw total energy
-22.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
16.1130
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A3B10_109_spg2

Decomposition

Ca Sr

Computed at

2025-02-04 09:13:34

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: agm017226981).

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 agm017226981
data_agm017226981
_cell_length_a     7.21052
_cell_length_b     9.34945
_cell_length_c     11.08481
_cell_angle_alpha  75.40356
_cell_angle_beta   70.75459
_cell_angle_gamma  75.06139
_cell_volume       670.14397
_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 0.15043 0.57315 0.80915 1.00000
  Sr2 Sr 0.84957 0.42685 0.19085 1.00000
  Sr3 Sr 0.61822 0.80736 0.73320 1.00000
  Sr4 Sr 0.38178 0.19264 0.26680 1.00000
  Sr5 Sr 0.30612 0.66094 0.11471 1.00000
  Sr6 Sr 0.69388 0.33906 0.88529 1.00000
  Sr7 Sr 0.92174 0.95939 0.34249 1.00000
  Sr8 Sr 0.46322 0.72911 0.42252 1.00000
  Sr9 Sr 0.53678 0.27089 0.57748 1.00000
  Sr10 Sr 0.07826 0.04061 0.65751 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.23133 0.11164 0.96355 1.00000
  Ca3 Ca 0.76867 0.88836 0.03645 1.00000
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