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Ba2Ca9Y

Alexandria ALEX

Alex-ID: agm101505016 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2Ca9Y
Alex-ID
agm101505016
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
519.89
ų
Cell a
12.5272
Å
Cell b
12.5272
Å
Cell c
3.8230
Å
α angle
89.92
°
β angle
90.08
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca9Y
Ba
2.00 · 16.7%
Ca
9.00 · 75.0%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-27.5373
eV
Raw total energy
-27.5373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0893
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Ba Ca Y

Computed at

2025-05-19 06:08:16

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: agm101505016).

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 agm101505016
data_agm101505016
_cell_length_a     12.52716
_cell_length_b     12.52716
_cell_length_c     3.82298
_cell_angle_alpha  89.92323
_cell_angle_beta   90.07677
_cell_angle_gamma  119.93758
_cell_volume       519.88853
_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 0.33338 0.66662 0.30572 1.00000
  Ba2 Ba 0.66689 0.33311 0.53003 1.00000
  Ca1 Ca 0.15856 0.84144 0.60233 1.00000
  Ca2 Ca 0.00003 0.49969 0.91662 1.00000
  Ca3 Ca 0.50017 0.49983 0.91601 1.00000
  Ca4 Ca 0.15872 0.31688 0.60122 1.00000
  Ca5 Ca 0.84134 0.15866 0.23649 1.00000
  Ca6 Ca 0.31802 0.15874 0.23598 1.00000
  Ca7 Ca 0.84126 0.68198 0.23598 1.00000
  Ca8 Ca 0.50031 0.99997 0.91662 1.00000
  Ca9 Ca 0.68312 0.84128 0.60122 1.00000
  Y1 Y 0.00015 0.99985 0.92348 1.00000
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