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SrCa4Ac

Alexandria ALEX

Alex-ID: agm003737697 · Space group: Cmmm (#65)

Basic Information

Formula
SrCa4Ac
Alex-ID
agm003737697
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
525.99
ų
Cell a
6.3863
Å
Cell b
12.9005
Å
Cell c
6.3845
Å
α angle
90.00
°
β angle
89.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa4Ac
Sr
2.00 · 16.7%
Ca
8.00 · 66.7%
Ac
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-27.0936
eV
Raw total energy
-27.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1107_spg65

Decomposition

Sr Ca Ac

Computed at

2022-04-18 07:48:16.031981

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: agm003737697).

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 agm003737697
data_agm003737697
_cell_length_a     6.38631
_cell_length_b     12.90048
_cell_length_c     6.38449
_cell_angle_alpha  90.00000
_cell_angle_beta   89.79098
_cell_angle_gamma  90.00000
_cell_volume       525.99189
_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
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 1.00000 0.66995 0.00000 1.00000
  Ca2 Ca 0.50000 0.16995 1.00000 1.00000
  Ca3 Ca 0.50001 0.32472 0.49998 1.00000
  Ca4 Ca 0.99999 0.82472 0.50002 1.00000
  Ca5 Ca 0.00000 0.33005 1.00000 1.00000
  Ca6 Ca 0.50000 0.83005 0.00000 1.00000
  Ca7 Ca 0.49999 0.67528 0.50002 1.00000
  Ca8 Ca 0.00001 0.17528 0.49998 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
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