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Ac3YCo2

Alexandria ALEX

Alex-ID: agm005688374 · Space group: C2/m (#12)

Basic Information

Formula
Ac3YCo2
Alex-ID
agm005688374
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.33
ų
Cell a
4.1793
Å
Cell b
9.0074
Å
Cell c
10.8050
Å
α angle
82.07
°
β angle
78.85
°
γ angle
76.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3YCo2
Ac
6.00 · 50.0%
Y
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.0228
eV/atom
Corrected total energy
-66.3453
eV
Raw total energy
-66.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
12.1535
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Ac3Co Y3Co4 Ac

Computed at

2023-08-17 10:13:52.721737

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: agm005688374).

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 agm005688374
data_agm005688374
_cell_length_a     4.17934
_cell_length_b     9.00739
_cell_length_c     10.80503
_cell_angle_alpha  82.06579
_cell_angle_beta   78.84882
_cell_angle_gamma  76.58544
_cell_volume       386.33320
_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
  Ac1 Ac 0.06127 0.07179 0.80567 1.00000
  Ac2 Ac 0.93873 0.92821 0.19433 1.00000
  Ac3 Ac 0.69086 0.67677 0.94152 1.00000
  Ac4 Ac 0.30914 0.32323 0.05848 1.00000
  Ac5 Ac 0.82033 0.80505 0.55430 1.00000
  Ac6 Ac 0.17967 0.19495 0.44570 1.00000
  Y1 Y 0.44179 0.41720 0.69922 1.00000
  Y2 Y 0.55821 0.58280 0.30078 1.00000
  Co1 Co 0.87659 0.37758 0.86925 1.00000
  Co2 Co 0.12341 0.62242 0.13075 1.00000
  Co3 Co 0.62466 0.12651 0.62417 1.00000
  Co4 Co 0.37534 0.87349 0.37583 1.00000
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