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SrCa9

Alexandria ALEX

Alex-ID: agm061453136 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrCa9
Alex-ID
agm061453136
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
866.35
ų
Cell a
10.3912
Å
Cell b
6.4885
Å
Cell c
13.6018
Å
α angle
90.00
°
β angle
109.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa9
Sr
2.00 · 10.0%
Ca
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-39.2235
eV
Raw total energy
-39.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
19.8270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_104_spg11

Decomposition

Ca Sr

Computed at

2024-12-16 05:29:44

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: agm061453136).

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 agm061453136
data_agm061453136
_cell_length_a     10.39119
_cell_length_b     6.48851
_cell_length_c     13.60184
_cell_angle_alpha  90.00000
_cell_angle_beta   109.14707
_cell_angle_gamma  90.00000
_cell_volume       866.34797
_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 0.39619 0.75000 0.93011 1.00000
  Sr2 Sr 0.60381 0.25000 0.06989 1.00000
  Ca1 Ca 0.20169 0.75000 0.13663 1.00000
  Ca2 Ca 0.79831 0.25000 0.86337 1.00000
  Ca3 Ca 0.59997 0.75000 0.73065 1.00000
  Ca4 Ca 0.40003 0.25000 0.26935 1.00000
  Ca5 Ca 0.79983 0.75000 0.53459 1.00000
  Ca6 Ca 0.20017 0.25000 0.46541 1.00000
  Ca7 Ca 0.39889 0.75000 0.43465 1.00000
  Ca8 Ca 0.60111 0.25000 0.56535 1.00000
  Ca9 Ca 0.99817 0.75000 0.33204 1.00000
  Ca10 Ca 0.00183 0.25000 0.66796 1.00000
  Ca11 Ca 0.99502 0.75000 0.83102 1.00000
  Ca12 Ca 0.00498 0.25000 0.16898 1.00000
  Ca13 Ca 0.80869 0.75000 0.03325 1.00000
  Ca14 Ca 0.19131 0.25000 0.96675 1.00000
  Ca15 Ca 0.60260 0.75000 0.24073 1.00000
  Ca16 Ca 0.39740 0.25000 0.75927 1.00000
  Ca17 Ca 0.19518 0.75000 0.62767 1.00000
  Ca18 Ca 0.80482 0.25000 0.37233 1.00000
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