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Ca3(Ac4Co)2

Alexandria ALEX

Alex-ID: agm005646935 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Ac4Co)2
Alex-ID
agm005646935
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
557.36
ų
Cell a
6.7932
Å
Cell b
8.3752
Å
Cell c
10.6926
Å
α angle
113.06
°
β angle
85.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Ac4Co)2
Ca
3.00 · 23.1%
Ac
8.00 · 61.5%
Co
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
0.0895
eV/atom
Corrected total energy
-51.9578
eV
Raw total energy
-51.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.7870
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C8_208_spg12

Decomposition

Ac3Co Ca Ac

Computed at

2023-06-15 15:10:25.683824

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: agm005646935).

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 agm005646935
data_agm005646935
_cell_length_a     6.79317
_cell_length_b     8.37522
_cell_length_c     10.69256
_cell_angle_alpha  113.05646
_cell_angle_beta   85.12659
_cell_angle_gamma  90.00000
_cell_volume       557.35949
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.25535 0.00000 1.00000
  Ca3 Ca 1.00000 0.74465 1.00000 1.00000
  Ac1 Ac 0.13924 0.32657 0.65314 1.00000
  Ac2 Ac 0.86076 0.67343 0.34686 1.00000
  Ac3 Ac 0.13472 0.83753 0.67506 1.00000
  Ac4 Ac 0.86528 0.16247 0.32494 1.00000
  Ac5 Ac 0.36557 0.91024 0.32821 1.00000
  Ac6 Ac 0.36557 0.41797 0.32821 1.00000
  Ac7 Ac 0.63443 0.58203 0.67179 1.00000
  Ac8 Ac 0.63443 0.08976 0.67179 1.00000
  Co1 Co 0.49752 0.75105 0.50209 1.00000
  Co2 Co 0.50248 0.24895 0.49791 1.00000
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