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Ba5SrCa2

Alexandria ALEX

Alex-ID: agm003467149 · Space group: Cmcm (#63)

Basic Information

Formula
Ba5SrCa2
Alex-ID
agm003467149
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
932.97
ų
Cell a
6.7536
Å
Cell b
8.0455
Å
Cell c
18.9172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5SrCa2
Ba
10.00 · 62.5%
Sr
2.00 · 12.5%
Ca
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
0.0791
eV/atom
Corrected total energy
-29.3492
eV
Raw total energy
-29.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
24.0985
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_411_spg63

Decomposition

Ba15Sr Sr Ca

Computed at

2022-02-20 10:13:23.314007

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: agm003467149).

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 agm003467149
data_agm003467149
_cell_length_a     6.75361
_cell_length_b     8.04550
_cell_length_c     18.91720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.81650
_cell_volume       932.96907
_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 0.92611 0.85222 0.90376 1.00000
  Ba2 Ba 0.92611 0.85222 0.59624 1.00000
  Ba3 Ba 0.36042 0.72083 0.46451 1.00000
  Ba4 Ba 0.36042 0.72083 0.03549 1.00000
  Ba5 Ba 0.54108 0.08216 0.25000 1.00000
  Ba6 Ba 0.45892 0.91784 0.75000 1.00000
  Ba7 Ba 0.63958 0.27917 0.53549 1.00000
  Ba8 Ba 0.63958 0.27917 0.96451 1.00000
  Ba9 Ba 0.07389 0.14778 0.09624 1.00000
  Ba10 Ba 0.07389 0.14778 0.40376 1.00000
  Sr1 Sr 0.73998 0.47996 0.75000 1.00000
  Sr2 Sr 0.26002 0.52004 0.25000 1.00000
  Ca1 Ca 0.79639 0.59278 0.35443 1.00000
  Ca2 Ca 0.79639 0.59278 0.14557 1.00000
  Ca3 Ca 0.20361 0.40722 0.64557 1.00000
  Ca4 Ca 0.20361 0.40722 0.85443 1.00000
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