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SrCa3Ac8

Alexandria ALEX

Alex-ID: agm006012799 · Space group: Immm (#71)

Basic Information

Formula
SrCa3Ac8
Alex-ID
agm006012799
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
596.43
ų
Cell a
9.7067
Å
Cell b
9.7067
Å
Cell c
9.7067
Å
α angle
97.33
°
β angle
99.44
°
γ angle
135.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Ac8
Sr
1.00 · 8.3%
Ca
3.00 · 25.0%
Ac
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
0.3181
eV/atom
Corrected total energy
-36.7457
eV
Raw total energy
-36.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
21.1912
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Sr Ca Ac

Computed at

2023-09-07 19:59:37.743900

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: agm006012799).

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 agm006012799
data_agm006012799
_cell_length_a     9.70665
_cell_length_b     9.70665
_cell_length_c     9.70665
_cell_angle_alpha  97.32582
_cell_angle_beta   99.44219
_cell_angle_gamma  135.10781
_cell_volume       596.43012
_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
  Ca1 Ca 0.50000 0.76771 0.26771 1.00000
  Ca2 Ca 0.50000 0.23229 0.73229 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50544 0.24755 0.25805 1.00000
  Ac2 Ac 0.49456 0.75261 0.74211 1.00000
  Ac3 Ac 0.01050 0.75245 0.25789 1.00000
  Ac4 Ac 0.98950 0.24739 0.74195 1.00000
  Ac5 Ac 0.16720 0.25164 0.41916 1.00000
  Ac6 Ac 0.83280 0.25196 0.08443 1.00000
  Ac7 Ac 0.16753 0.74836 0.91557 1.00000
  Ac8 Ac 0.83247 0.74804 0.58084 1.00000
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