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CaAc8O6

Alexandria ALEX

Alex-ID: agm072108522 · Space group: R-3 (#148)

Basic Information

Formula
CaAc8O6
Alex-ID
agm072108522
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.83
ų
Cell a
7.8426
Å
Cell b
7.8426
Å
Cell c
7.8426
Å
α angle
97.49
°
β angle
97.49
°
γ angle
97.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc8O6
Ca
1.00 · 6.7%
Ac
8.00 · 53.3%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-2.3309
eV/atom
Corrected total energy
-99.5822
eV
Raw total energy
-95.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9919
Total magnetisation
3.8500
μB

Additional Information

Prototype ID

AB6C8_99_spg148

Decomposition

Ac2O3 Ac CaO

Computed at

2024-10-07 00:22:05.234251

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: agm072108522).

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 agm072108522
data_agm072108522
_cell_length_a     7.84261
_cell_length_b     7.84261
_cell_length_c     7.84261
_cell_angle_alpha  97.48684
_cell_angle_beta   97.48684
_cell_angle_gamma  97.48684
_cell_volume       468.82998
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.64905 0.64905 0.64905 1.00000
  Ac2 Ac 0.35095 0.35095 0.35095 1.00000
  Ac3 Ac 0.24585 0.47346 0.89134 1.00000
  Ac4 Ac 0.47346 0.89134 0.24585 1.00000
  Ac5 Ac 0.89134 0.24585 0.47346 1.00000
  Ac6 Ac 0.75415 0.52654 0.10866 1.00000
  Ac7 Ac 0.52654 0.10866 0.75415 1.00000
  Ac8 Ac 0.10866 0.75415 0.52654 1.00000
  O1 O 0.82053 0.53598 0.43145 1.00000
  O2 O 0.53598 0.43145 0.82053 1.00000
  O3 O 0.43145 0.82053 0.53598 1.00000
  O4 O 0.17947 0.46402 0.56855 1.00000
  O5 O 0.46402 0.56855 0.17947 1.00000
  O6 O 0.56855 0.17947 0.46402 1.00000
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