Sm2(Ga3Os)3

Alexandria ALEX

Alex-ID: agm024361306 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Sm2(Ga3Os)3

Alex-ID

agm024361306

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

486.07

Å³

Cell a

7.5653

Cell b

7.5653

Cell c

9.7560

α angle

90.00

β angle

90.00

γ angle

119.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2(Ga3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0037

eV/atom

Formation energy

-0.4158

eV/atom

Corrected total energy

-152.4439

Raw total energy

-152.4439

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0504

DOS at Fermi level

14.0995

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Sm(GaOs2)2 Ga3Os SmGa2

Computed at

2024-09-26 05:30:58.107177

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: agm024361306).

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 agm024361306
data_agm024361306
_cell_length_a     7.56529
_cell_length_b     7.56529
_cell_length_c     9.75604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.48257
_cell_volume       486.06654
_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 0.99761 0.67185 0.75000 1.00000
  Sm2 Sm 0.00239 0.32815 0.25000 1.00000
  Sm3 Sm 0.67185 0.99761 0.75000 1.00000
  Sm4 Sm 0.32815 0.00239 0.25000 1.00000
  Ga1 Ga 0.13211 0.13211 0.75000 1.00000
  Ga2 Ga 0.86789 0.86789 0.25000 1.00000
  Ga3 Ga 0.00610 0.33584 0.57360 1.00000
  Ga4 Ga 0.99390 0.66416 0.42640 1.00000
  Ga5 Ga 0.99390 0.66416 0.07360 1.00000
  Ga6 Ga 0.33584 0.00610 0.92640 1.00000
  Ga7 Ga 0.00610 0.33584 0.92640 1.00000
  Ga8 Ga 0.66416 0.99390 0.07360 1.00000
  Ga9 Ga 0.66416 0.99390 0.42640 1.00000
  Ga10 Ga 0.33584 0.00610 0.57360 1.00000
  Ga11 Ga 0.33697 0.33697 0.05815 1.00000
  Ga12 Ga 0.66303 0.66303 0.94185 1.00000
  Ga13 Ga 0.66303 0.66303 0.55815 1.00000
  Ga14 Ga 0.33697 0.33697 0.44185 1.00000
  Ga15 Ga 0.33840 0.54850 0.75000 1.00000
  Ga16 Ga 0.66160 0.45150 0.25000 1.00000
  Ga17 Ga 0.54850 0.33840 0.75000 1.00000
  Ga18 Ga 0.45150 0.66160 0.25000 1.00000
  Os1 Os 0.67404 0.32596 0.50000 1.00000
  Os2 Os 0.32596 0.67404 0.50000 1.00000
  Os3 Os 0.32596 0.67404 0.00000 1.00000
  Os4 Os 0.67404 0.32596 0.00000 1.00000
  Os5 Os 0.00000 0.00000 0.50000 1.00000
  Os6 Os 0.00000 0.00000 0.00000 1.00000

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