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CaAc2Co

Alexandria ALEX

Alex-ID: agm005603368 · Space group: C2/m (#12)

Basic Information

Formula
CaAc2Co
Alex-ID
agm005603368
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.67
ų
Cell a
4.0767
Å
Cell b
7.4926
Å
Cell c
10.1205
Å
α angle
83.34
°
β angle
101.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2Co
Ca
2.00 · 25.0%
Ac
4.00 · 50.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-34.3654
eV
Raw total energy
-34.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
7.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2552_spg8

Decomposition

Ac3Co AcCo Ca4Ac2Co

Computed at

2023-07-11 20:17:46.658094

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: agm005603368).

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 agm005603368
data_agm005603368
_cell_length_a     4.07669
_cell_length_b     7.49261
_cell_length_c     10.12054
_cell_angle_alpha  83.33566
_cell_angle_beta   101.61924
_cell_angle_gamma  90.00000
_cell_volume       300.66525
_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 0.49655 0.24488 0.99310 1.00000
  Ca2 Ca 0.50345 0.75512 0.00690 1.00000
  Ac1 Ac 0.16650 0.95389 0.33299 1.00000
  Ac2 Ac 0.32457 0.56526 0.64915 1.00000
  Ac3 Ac 0.67543 0.43474 0.35085 1.00000
  Ac4 Ac 0.83350 0.04611 0.66701 1.00000
  Co1 Co 0.25673 0.24602 0.51346 1.00000
  Co2 Co 0.74327 0.75398 0.48654 1.00000
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