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BaAcCO5

Alexandria ALEX

Alex-ID: agm005065484 · Space group: C2/c (#15)

Basic Information

Formula
BaAcCO5
Alex-ID
agm005065484
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
269.89
ų
Cell a
6.0064
Å
Cell b
6.0064
Å
Cell c
8.2569
Å
α angle
100.21
°
β angle
100.21
°
γ angle
108.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcCO5
Ba
2.00 · 12.5%
Ac
2.00 · 12.5%
C
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.4505
eV/atom
Formation energy
-2.4721
eV/atom
Corrected total energy
-119.6463
eV
Raw total energy
-112.6234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
12.6283
Total magnetisation
1.5058
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

AcO2 BaCO3

Computed at

2022-07-12 13:43:26.439293

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: agm005065484).

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 agm005065484
data_agm005065484
_cell_length_a     6.00641
_cell_length_b     6.00641
_cell_length_c     8.25688
_cell_angle_alpha  100.21107
_cell_angle_beta   100.21107
_cell_angle_gamma  108.12169
_cell_volume       269.88522
_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 0.35139 0.64861 0.25000 1.00000
  Ba2 Ba 0.64861 0.35139 0.75000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  C1 C 0.68585 0.31415 0.25000 1.00000
  C2 C 0.31415 0.68585 0.75000 1.00000
  O1 O 0.08958 0.91042 0.25000 1.00000
  O2 O 0.91042 0.08958 0.75000 1.00000
  O3 O 0.87218 0.33019 0.16378 1.00000
  O4 O 0.12782 0.66981 0.83622 1.00000
  O5 O 0.66981 0.12782 0.33622 1.00000
  O6 O 0.33019 0.87218 0.66378 1.00000
  O7 O 0.73784 0.53248 0.37305 1.00000
  O8 O 0.26216 0.46752 0.62695 1.00000
  O9 O 0.46752 0.26216 0.12695 1.00000
  O10 O 0.53248 0.73784 0.87305 1.00000
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