Sm3(Cr2Sb)4

Alexandria ALEX

Alex-ID: agm008371011 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Sm3(Cr2Sb)4

Alex-ID

agm008371011

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

572.61

Å³

Cell a

9.3209

Cell b

9.3209

Cell c

9.3209

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3(Cr2Sb)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.4625

eV/atom

Formation energy

-0.0096

eV/atom

Corrected total energy

-215.5810

Raw total energy

-215.5810

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0054

DOS at Fermi level

23.3978

Total magnetisation

21.0785

μB

Additional Information

Prototype ID

A3B4C8_161_spg139

Decomposition

Sm2Sb5 Cr SmSb

Computed at

2024-07-08 22:32:41.469649

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: agm008371011).

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 agm008371011
data_agm008371011
_cell_length_a     9.32090
_cell_length_b     9.32090
_cell_length_c     9.32090
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       572.60956
_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 0.22687 0.77313 0.22687 1.00000
  Sm2 Sm 0.77313 0.22687 0.77313 1.00000
  Sm3 Sm 0.77313 0.77313 0.22687 1.00000
  Sm4 Sm 0.22687 0.22687 0.77313 1.00000
  Sm5 Sm 0.77313 0.22687 0.22687 1.00000
  Sm6 Sm 0.22687 0.77313 0.77313 1.00000
  Cr1 Cr 0.62708 0.62708 0.11876 1.00000
  Cr2 Cr 0.37292 0.37292 0.88124 1.00000
  Cr3 Cr 0.62708 0.11876 0.62708 1.00000
  Cr4 Cr 0.62708 0.62708 0.62708 1.00000
  Cr5 Cr 0.37292 0.88124 0.37292 1.00000
  Cr6 Cr 0.37292 0.37292 0.37292 1.00000
  Cr7 Cr 0.11876 0.62708 0.62708 1.00000
  Cr8 Cr 0.88124 0.37292 0.37292 1.00000
  Cr9 Cr 0.81326 0.81326 0.56022 1.00000
  Cr10 Cr 0.18674 0.18674 0.43978 1.00000
  Cr11 Cr 0.81326 0.56022 0.81326 1.00000
  Cr12 Cr 0.81326 0.81326 0.81326 1.00000
  Cr13 Cr 0.18674 0.43978 0.18674 1.00000
  Cr14 Cr 0.18674 0.18674 0.18674 1.00000
  Cr15 Cr 0.56022 0.81326 0.81326 1.00000
  Cr16 Cr 0.43978 0.18674 0.18674 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  Sb6 Sb 0.50000 0.00000 0.00000 1.00000
  Sb7 Sb 0.00000 0.50000 0.50000 1.00000
  Sb8 Sb 0.00000 0.00000 0.00000 1.00000

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