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Sm4Cu3Sb8

Alexandria ALEX

Alex-ID: agm005707597 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm4Cu3Sb8
Alex-ID
agm005707597
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
373.60
ų
Cell a
4.3708
Å
Cell b
4.3708
Å
Cell c
19.5558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Cu3Sb8
Sm
4.00 · 26.7%
Cu
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.6748
eV/atom
Corrected total energy
-74.4743
eV
Raw total energy
-74.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Sm4Cu3Sb8

Computed at

2023-06-29 18:01:42.234076

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: agm005707597).

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 agm005707597
data_agm005707597
_cell_length_a     4.37085
_cell_length_b     4.37085
_cell_length_c     19.55579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.60003
_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 0.50000 0.00000 0.37243 1.00000
  Sm2 Sm 0.50000 0.00000 0.88325 1.00000
  Sm3 Sm 0.00000 0.50000 0.11675 1.00000
  Sm4 Sm 0.00000 0.50000 0.62757 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.06895 1.00000
  Sb2 Sb 0.50000 0.00000 0.57986 1.00000
  Sb3 Sb 0.00000 0.50000 0.42014 1.00000
  Sb4 Sb 0.00000 0.50000 0.93105 1.00000
  Sb5 Sb 0.50000 0.50000 0.24509 1.00000
  Sb6 Sb 0.50000 0.50000 0.75491 1.00000
  Sb7 Sb 0.00000 0.00000 0.24446 1.00000
  Sb8 Sb 0.00000 0.00000 0.75554 1.00000
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