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BaCa2

Alexandria ALEX

Alex-ID: agm003196166 · Space group: Cmcm (#63)

Basic Information

Formula
BaCa2
Alex-ID
agm003196166
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.70
ų
Cell a
10.8659
Å
Cell b
10.8659
Å
Cell c
6.7291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2
Ba
2.00 · 33.3%
Ca
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-11.6390
eV
Raw total energy
-11.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Ca Ba

Computed at

2021-12-02 23:02:53.979253

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: agm003196166).

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 agm003196166
data_agm003196166
_cell_length_a     10.86590
_cell_length_b     10.86590
_cell_length_c     6.72908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.53710
_cell_volume       290.70186
_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 0.66758 0.33242 0.00000 1.00000
  Ba2 Ba 0.44354 0.55646 0.50000 1.00000
  Ca1 Ca 0.99811 0.00189 0.00000 1.00000
  Ca2 Ca 0.33667 0.66333 0.00000 1.00000
  Ca3 Ca 0.77444 0.22556 0.50000 1.00000
  Ca4 Ca 0.11300 0.88700 0.50000 1.00000
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