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HEAS Data Platform · Materials Science Database

Ba7Ca5

Alexandria ALEX

Alex-ID: agm005538541 · Space group: Cmmm (#65)

Basic Information

Formula
Ba7Ca5
Alex-ID
agm005538541
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
646.76
ų
Cell a
4.8215
Å
Cell b
9.4351
Å
Cell c
14.9794
Å
α angle
108.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Ca5
Ba
7.00 · 58.3%
Ca
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-23.0670
eV
Raw total energy
-23.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
17.7499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_127_spg65

Decomposition

Ca Ba

Computed at

2023-05-29 13:16:27.098878

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: agm005538541).

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 agm005538541
data_agm005538541
_cell_length_a     4.82150
_cell_length_b     9.43510
_cell_length_c     14.97939
_cell_angle_alpha  108.35697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.75603
_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 0.14470 0.82371 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.85530 0.17629 1.00000
  Ba4 Ba 0.00000 0.67901 0.82371 1.00000
  Ba5 Ba 0.00000 0.32099 0.17629 1.00000
  Ba6 Ba 0.50000 0.67330 0.34660 1.00000
  Ba7 Ba 0.50000 0.32670 0.65340 1.00000
  Ca1 Ca 0.50000 0.17857 0.35714 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.82143 0.64286 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
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