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Sr2Ca4Ac5

Alexandria ALEX

Alex-ID: agm005644405 · Space group: P2/m (#10)

Basic Information

Formula
Sr2Ca4Ac5
Alex-ID
agm005644405
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
502.67
ų
Cell a
3.8439
Å
Cell b
9.9373
Å
Cell c
13.1988
Å
α angle
85.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca4Ac5
Sr
2.00 · 18.2%
Ca
4.00 · 36.4%
Ac
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.1444
eV/atom
Corrected total energy
-30.3413
eV
Raw total energy
-30.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Sr Ca Ac

Computed at

2023-06-21 11:33:18.678557

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: agm005644405).

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 agm005644405
data_agm005644405
_cell_length_a     3.84386
_cell_length_b     9.93728
_cell_length_c     13.19883
_cell_angle_alpha  85.58327
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.66576
_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 0.94565 0.64001 1.00000
  Sr2 Sr 0.00000 0.05435 0.35999 1.00000
  Ca1 Ca 0.50000 0.30202 0.55327 1.00000
  Ca2 Ca 0.50000 0.84191 0.89867 1.00000
  Ca3 Ca 0.50000 0.69798 0.44673 1.00000
  Ca4 Ca 0.50000 0.15809 0.10133 1.00000
  Ac1 Ac 0.00000 0.43710 0.28757 1.00000
  Ac2 Ac 0.00000 0.78895 0.16527 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.21105 0.83473 1.00000
  Ac5 Ac 0.00000 0.56290 0.71243 1.00000
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