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Sr4Ca6Ac

Alexandria ALEX

Alex-ID: agm006088062 · Space group: I-42m (#121)

Basic Information

Formula
Sr4Ca6Ac
Alex-ID
agm006088062
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
542.60
ų
Cell a
10.9840
Å
Cell b
10.9840
Å
Cell c
10.9840
Å
α angle
57.85
°
β angle
140.00
°
γ angle
140.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca6Ac
Sr
4.00 · 36.4%
Ca
6.00 · 54.5%
Ac
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-20.8725
eV
Raw total energy
-20.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Sr Ca Ac

Computed at

2023-10-17 04:26:49

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: agm006088062).

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 agm006088062
data_agm006088062
_cell_length_a     10.98396
_cell_length_b     10.98396
_cell_length_c     10.98396
_cell_angle_alpha  57.84597
_cell_angle_beta   140.00482
_cell_angle_gamma  140.00483
_cell_volume       542.60242
_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 1.00000 0.62586 0.01297 1.00000
  Sr2 Sr 0.38710 0.37414 0.37414 1.00000
  Sr3 Sr 0.00000 0.01297 0.62586 1.00000
  Sr4 Sr 0.61290 0.98703 0.98703 1.00000
  Ca1 Ca 0.00000 0.79301 0.43729 1.00000
  Ca2 Ca 0.00000 0.43729 0.79301 1.00000
  Ca3 Ca 0.35572 0.56271 0.56271 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.64428 0.20699 0.20699 1.00000
  Ca6 Ca 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
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