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Ca(AcCd3)2

Alexandria ALEX

Alex-ID: agm084403591 · Space group: R-3m (#166)

Basic Information

Formula
Ca(AcCd3)2
Alex-ID
agm084403591
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.97
ų
Cell a
6.4056
Å
Cell b
6.4056
Å
Cell c
6.4060
Å
α angle
87.26
°
β angle
92.74
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AcCd3)2
Ca
1.00 · 11.1%
Ac
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-18.6975
eV
Raw total energy
-18.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

CaCd2 AcCd2

Computed at

2025-03-25 05:04:35

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: agm084403591).

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 agm084403591
data_agm084403591
_cell_length_a     6.40562
_cell_length_b     6.40562
_cell_length_c     6.40598
_cell_angle_alpha  87.25702
_cell_angle_beta   92.74298
_cell_angle_gamma  92.75057
_cell_volume       261.97227
_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 0.66681 0.33319 0.33333 1.00000
  Ac2 Ac 0.33319 0.66681 0.66667 1.00000
  Cd1 Cd 0.50013 0.83554 0.16423 1.00000
  Cd2 Cd 0.49987 0.16446 0.83577 1.00000
  Cd3 Cd 0.83554 0.50013 0.83577 1.00000
  Cd4 Cd 0.16446 0.49987 0.16423 1.00000
  Cd5 Cd 0.83563 0.83563 0.50000 1.00000
  Cd6 Cd 0.16437 0.16437 0.50000 1.00000
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