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Ba2Sr2Ca5Ac

Alexandria ALEX

Alex-ID: agm005144480 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2Sr2Ca5Ac
Alex-ID
agm005144480
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
1,020.64
ų
Cell a
6.0797
Å
Cell b
12.9567
Å
Cell c
12.9567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2Ca5Ac
Ba
4.00 · 20.0%
Sr
4.00 · 20.0%
Ca
10.00 · 50.0%
Ac
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1657
eV/atom
Corrected total energy
-39.3726
eV
Raw total energy
-39.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9860
Total magnetisation
3.8472
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ba15Sr Ca Sr Ac

Computed at

2022-07-14 17:19:52.711246

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: agm005144480).

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 agm005144480
data_agm005144480
_cell_length_a     6.07969
_cell_length_b     12.95671
_cell_length_c     12.95671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1020.63655
_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
  Ba1 Ba 0.00000 0.67739 0.17739 1.00000
  Ba2 Ba 0.00000 0.32261 0.82261 1.00000
  Ba3 Ba 0.00000 0.17739 0.32261 1.00000
  Ba4 Ba 0.00000 0.82261 0.67739 1.00000
  Sr1 Sr 0.00000 0.11938 0.61938 1.00000
  Sr2 Sr 0.00000 0.88062 0.38062 1.00000
  Sr3 Sr 0.00000 0.61938 0.88062 1.00000
  Sr4 Sr 0.00000 0.38062 0.11938 1.00000
  Ca1 Ca 0.50000 0.19628 0.07222 1.00000
  Ca2 Ca 0.50000 0.80372 0.92778 1.00000
  Ca3 Ca 0.50000 0.07222 0.80372 1.00000
  Ca4 Ca 0.50000 0.69628 0.42778 1.00000
  Ca5 Ca 0.50000 0.92778 0.19628 1.00000
  Ca6 Ca 0.50000 0.30372 0.57222 1.00000
  Ca7 Ca 0.50000 0.57222 0.69628 1.00000
  Ca8 Ca 0.50000 0.42778 0.30372 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
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