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Ba7Sr2Ca3

Alexandria ALEX

Alex-ID: agm005606136 · Space group: P2/m (#10)

Basic Information

Formula
Ba7Sr2Ca3
Alex-ID
agm005606136
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
677.87
ų
Cell a
4.1821
Å
Cell b
7.4287
Å
Cell c
23.3732
Å
α angle
111.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Sr2Ca3
Ba
7.00 · 58.3%
Sr
2.00 · 16.7%
Ca
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0993
eV/atom
Corrected total energy
-21.6525
eV
Raw total energy
-21.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
19.0746
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C7_138_spg10

Decomposition

Ba15Sr Sr Ca

Computed at

2023-06-13 05:00:15.766495

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: agm005606136).

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 agm005606136
data_agm005606136
_cell_length_a     4.18211
_cell_length_b     7.42871
_cell_length_c     23.37323
_cell_angle_alpha  111.01194
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       677.86715
_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 0.50000 0.21744 0.47382 1.00000
  Ba2 Ba 0.50000 0.78256 0.52618 1.00000
  Ba3 Ba 0.00000 0.50889 0.16382 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  Ba5 Ba 1.00000 0.49111 0.83618 1.00000
  Ba6 Ba 0.50000 0.99336 0.83571 1.00000
  Ba7 Ba 0.50000 0.00664 0.16429 1.00000
  Sr1 Sr 0.50000 0.52648 0.33693 1.00000
  Sr2 Sr 0.50000 0.47352 0.66307 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 1.00000 0.00040 0.31542 1.00000
  Ca3 Ca 0.00000 0.99960 0.68458 1.00000
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