Sm2(Al3Ni)3

Alexandria ALEX

Alex-ID: agm026800448 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Sm2(Al3Ni)3

Alex-ID

agm026800448

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

458.50

Å³

Cell a

7.4762

Cell b

7.4762

Cell c

9.4166

α angle

90.00

β angle

90.00

γ angle

119.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2(Al3Ni)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0164

eV/atom

Formation energy

-0.5531

eV/atom

Corrected total energy

-136.5038

Raw total energy

-136.5038

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

11.0748

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

SmAl5Ni2 SmAl4Ni

Computed at

2025-01-30 15:56:45

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: agm026800448).

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 agm026800448
data_agm026800448
_cell_length_a     7.47625
_cell_length_b     7.47625
_cell_length_c     9.41660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.41015
_cell_volume       458.50337
_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 0.99222 0.66937 0.75000 1.00000
  Sm2 Sm 0.00778 0.33063 0.25000 1.00000
  Sm3 Sm 0.66937 0.99222 0.75000 1.00000
  Sm4 Sm 0.33063 0.00778 0.25000 1.00000
  Al1 Al 0.66575 0.00056 0.06888 1.00000
  Al2 Al 0.00056 0.66575 0.43112 1.00000
  Al3 Al 0.66575 0.00056 0.43112 1.00000
  Al4 Al 0.33425 0.99944 0.93112 1.00000
  Al5 Al 0.00056 0.66575 0.06888 1.00000
  Al6 Al 0.99944 0.33425 0.93112 1.00000
  Al7 Al 0.66682 0.66682 0.54589 1.00000
  Al8 Al 0.33318 0.33318 0.04589 1.00000
  Al9 Al 0.66682 0.66682 0.95411 1.00000
  Al10 Al 0.33318 0.33318 0.45411 1.00000
  Al11 Al 0.12720 0.12720 0.75000 1.00000
  Al12 Al 0.87280 0.87280 0.25000 1.00000
  Al13 Al 0.45104 0.66189 0.25000 1.00000
  Al14 Al 0.54896 0.33811 0.75000 1.00000
  Al15 Al 0.66189 0.45104 0.25000 1.00000
  Al16 Al 0.33811 0.54896 0.75000 1.00000
  Al17 Al 0.99944 0.33425 0.56888 1.00000
  Al18 Al 0.33425 0.99944 0.56888 1.00000
  Ni1 Ni 0.33013 0.66987 0.00000 1.00000
  Ni2 Ni 0.66987 0.33013 0.50000 1.00000
  Ni3 Ni 0.66987 0.33013 0.00000 1.00000
  Ni4 Ni 0.33013 0.66987 0.50000 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000

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