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Sr8Ca5Ac

Alexandria ALEX

Alex-ID: agm006110010 · Space group: I-4 (#82)

Basic Information

Formula
Sr8Ca5Ac
Alex-ID
agm006110010
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
718.76
ų
Cell a
9.7780
Å
Cell b
9.7780
Å
Cell c
9.7780
Å
α angle
110.66
°
β angle
110.66
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ca5Ac
Sr
8.00 · 57.1%
Ca
5.00 · 35.7%
Ac
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-24.8465
eV
Raw total energy
-24.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3274
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C8_68_spg82

Decomposition

Sr Ca Ac

Computed at

2023-08-11 01:58:01.030473

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: agm006110010).

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 agm006110010
data_agm006110010
_cell_length_a     9.77804
_cell_length_b     9.77804
_cell_length_c     9.77804
_cell_angle_alpha  110.66493
_cell_angle_beta   110.66492
_cell_angle_gamma  107.10932
_cell_volume       718.75825
_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 0.00512 0.77206 0.10582 1.00000
  Sr2 Sr 0.22794 0.33376 0.23307 1.00000
  Sr3 Sr 0.60438 0.82344 0.41548 1.00000
  Sr4 Sr 0.17656 0.59203 0.78093 1.00000
  Sr5 Sr 0.81110 0.39562 0.21907 1.00000
  Sr6 Sr 0.10069 0.99488 0.76693 1.00000
  Sr7 Sr 0.66624 0.89931 0.89418 1.00000
  Sr8 Sr 0.40797 0.18890 0.58452 1.00000
  Ca1 Ca 0.86451 0.28040 0.81326 1.00000
  Ca2 Ca 0.71960 0.53286 0.58411 1.00000
  Ca3 Ca 0.46714 0.05125 0.18674 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.94875 0.13549 0.41589 1.00000
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
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