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Ba2Ca2Ac2Ru

Alexandria ALEX

Alex-ID: agm017757561 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ca2Ac2Ru
Alex-ID
agm017757561
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.51
ų
Cell a
9.0634
Å
Cell b
9.0634
Å
Cell c
8.5531
Å
α angle
76.60
°
β angle
103.40
°
γ angle
152.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca2Ac2Ru
Ba
2.00 · 28.6%
Ca
2.00 · 28.6%
Ac
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-25.8489
eV
Raw total energy
-25.8489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
6.8110
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Ba Ca Ac2Ru

Computed at

2025-04-17 14:33:36

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: agm017757561).

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 agm017757561
data_agm017757561
_cell_length_a     9.06339
_cell_length_b     9.06339
_cell_length_c     8.55308
_cell_angle_alpha  76.60217
_cell_angle_beta   103.39783
_cell_angle_gamma  152.36199
_cell_volume       316.50729
_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 0.15960 0.84040 0.08314 1.00000
  Ba2 Ba 0.84040 0.15960 0.91686 1.00000
  Ca1 Ca 0.16663 0.83337 0.57970 1.00000
  Ca2 Ca 0.83337 0.16663 0.42030 1.00000
  Ac1 Ac 0.50127 0.49873 0.72338 1.00000
  Ac2 Ac 0.49873 0.50127 0.27662 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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