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Ac3CeCo2

Alexandria ALEX

Alex-ID: agm005692568 · Space group: C2/m (#12)

Basic Information

Formula
Ac3CeCo2
Alex-ID
agm005692568
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.91
ų
Cell a
4.2111
Å
Cell b
8.9009
Å
Cell c
10.8359
Å
α angle
83.07
°
β angle
78.80
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CeCo2
Ac
6.00 · 50.0%
Ce
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-65.3695
eV
Raw total energy
-65.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6151
Total magnetisation
0.7415
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

CeCo2 Ac

Computed at

2023-08-17 09:03:00.268886

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: agm005692568).

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 agm005692568
data_agm005692568
_cell_length_a     4.21107
_cell_length_b     8.90087
_cell_length_c     10.83586
_cell_angle_alpha  83.06772
_cell_angle_beta   78.79552
_cell_angle_gamma  76.31681
_cell_volume       385.91075
_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 0.06710 0.06196 0.80385 1.00000
  Ac2 Ac 0.93290 0.93804 0.19615 1.00000
  Ac3 Ac 0.68637 0.68034 0.94693 1.00000
  Ac4 Ac 0.31363 0.31966 0.05307 1.00000
  Ac5 Ac 0.81995 0.79744 0.56265 1.00000
  Ac6 Ac 0.18005 0.20256 0.43735 1.00000
  Ce1 Ce 0.44954 0.40169 0.69924 1.00000
  Ce2 Ce 0.55046 0.59831 0.30076 1.00000
  Co1 Co 0.88223 0.38065 0.85489 1.00000
  Co2 Co 0.11777 0.61935 0.14511 1.00000
  Co3 Co 0.61534 0.14692 0.62240 1.00000
  Co4 Co 0.38466 0.85308 0.37760 1.00000
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