Sm(Al4Co)2

Alexandria ALEX

Alex-ID: agm005242118 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sm(Al4Co)2

Alex-ID

agm005242118

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

712.72

Å³

Cell a

3.9854

Cell b

12.4313

Cell c

14.3857

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm(Al4Co)2

4.00 · 9.1%

32.00 · 72.7%

8.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4645

eV/atom

Corrected total energy

-216.1782

Raw total energy

-216.1782

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0020

DOS at Fermi level

12.4775

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C8_67_spg55

Decomposition

Sm(Al4Co)2

Computed at

2023-05-19 00:08:49.681628

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: agm005242118).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005242118
data_agm005242118
_cell_length_a     3.98543
_cell_length_b     12.43126
_cell_length_c     14.38569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       712.72296
_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
  Sm1 Sm 0.00000 0.84104 0.18059 1.00000
  Sm2 Sm 0.00000 0.15896 0.81941 1.00000
  Sm3 Sm 0.00000 0.34104 0.31941 1.00000
  Sm4 Sm 0.00000 0.65896 0.68059 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.50000 0.73657 0.32694 1.00000
  Al6 Al 0.50000 0.26343 0.67306 1.00000
  Al7 Al 0.50000 0.23657 0.17306 1.00000
  Al8 Al 0.50000 0.76343 0.82694 1.00000
  Al9 Al 0.50000 0.95306 0.32020 1.00000
  Al10 Al 0.50000 0.04694 0.67980 1.00000
  Al11 Al 0.50000 0.45306 0.17980 1.00000
  Al12 Al 0.50000 0.54694 0.82020 1.00000
  Al13 Al 0.50000 0.65980 0.12109 1.00000
  Al14 Al 0.50000 0.34020 0.87891 1.00000
  Al15 Al 0.50000 0.15980 0.37891 1.00000
  Al16 Al 0.50000 0.84020 0.62109 1.00000
  Al17 Al 0.00000 0.84071 0.45581 1.00000
  Al18 Al 0.00000 0.15929 0.54419 1.00000
  Al19 Al 0.00000 0.34071 0.04419 1.00000
  Al20 Al 0.00000 0.65929 0.95581 1.00000
  Al21 Al 0.00000 0.59676 0.24735 1.00000
  Al22 Al 0.00000 0.40324 0.75265 1.00000
  Al23 Al 0.00000 0.09676 0.25265 1.00000
  Al24 Al 0.00000 0.90324 0.74735 1.00000
  Al25 Al 0.50000 0.83122 0.00833 1.00000
  Al26 Al 0.50000 0.16878 0.99167 1.00000
  Al27 Al 0.50000 0.33122 0.49167 1.00000
  Al28 Al 0.50000 0.66878 0.50833 1.00000
  Al29 Al 0.50000 0.52560 0.36792 1.00000
  Al30 Al 0.50000 0.47440 0.63208 1.00000
  Al31 Al 0.50000 0.02560 0.13208 1.00000
  Al32 Al 0.50000 0.97440 0.86792 1.00000
  Co1 Co 0.00000 0.65226 0.40385 1.00000
  Co2 Co 0.00000 0.34774 0.59615 1.00000
  Co3 Co 0.00000 0.15226 0.09615 1.00000
  Co4 Co 0.00000 0.84774 0.90385 1.00000
  Co5 Co 0.00000 0.53485 0.09484 1.00000
  Co6 Co 0.00000 0.46515 0.90516 1.00000
  Co7 Co 0.00000 0.03485 0.40516 1.00000
  Co8 Co 0.00000 0.96515 0.59484 1.00000

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