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Ac6SmCo2

Alexandria ALEX

Alex-ID: agm005682888 · Space group: C2/c (#15)

Basic Information

Formula
Ac6SmCo2
Alex-ID
agm005682888
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.36
ų
Cell a
10.2834
Å
Cell b
8.9804
Å
Cell c
8.9804
Å
α angle
58.64
°
β angle
68.30
°
γ angle
68.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SmCo2
Ac
12.00 · 66.7%
Sm
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.0996
eV/atom
Corrected total energy
-85.4502
eV
Raw total energy
-85.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
22.6394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1360_spg15

Decomposition

Ac3Co SmCo Ac

Computed at

2023-07-07 00:12:39.850948

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: agm005682888).

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 agm005682888
data_agm005682888
_cell_length_a     10.28343
_cell_length_b     8.98042
_cell_length_c     8.98042
_cell_angle_alpha  58.64074
_cell_angle_beta   68.30128
_cell_angle_gamma  68.30126
_cell_volume       641.36416
_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 0.61958 0.74404 0.56920 1.00000
  Ac2 Ac 0.88042 0.43080 0.25596 1.00000
  Ac3 Ac 0.38042 0.25596 0.43080 1.00000
  Ac4 Ac 0.11958 0.56920 0.74404 1.00000
  Ac5 Ac 0.95417 0.94342 0.33847 1.00000
  Ac6 Ac 0.54583 0.66153 0.05658 1.00000
  Ac7 Ac 0.04583 0.05658 0.66153 1.00000
  Ac8 Ac 0.45417 0.33847 0.94342 1.00000
  Ac9 Ac 0.16503 0.66186 0.08436 1.00000
  Ac10 Ac 0.33497 0.91564 0.33814 1.00000
  Ac11 Ac 0.83497 0.33814 0.91564 1.00000
  Ac12 Ac 0.66503 0.08436 0.66186 1.00000
  Sm1 Sm 0.25000 0.08776 0.91224 1.00000
  Sm2 Sm 0.75000 0.91224 0.08776 1.00000
  Co1 Co 0.32429 0.87812 0.71944 1.00000
  Co2 Co 0.17571 0.28056 0.12188 1.00000
  Co3 Co 0.67571 0.12188 0.28056 1.00000
  Co4 Co 0.82429 0.71944 0.87812 1.00000
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