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SmEr4Sb5

Alexandria ALEX

Alex-ID: agm062590971 · Space group: I4/mmm (#139)

Basic Information

Formula
SmEr4Sb5
Alex-ID
agm062590971
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.15
ų
Cell a
15.7827
Å
Cell b
15.7827
Å
Cell c
15.7827
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr4Sb5
Sm
1.00 · 10.0%
Er
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.1081
eV/atom
Corrected total energy
-54.6680
eV
Raw total energy
-54.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

SmEr2Sb3 ErSb

Computed at

2025-03-12 23:52:46

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: agm062590971).

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 agm062590971
data_agm062590971
_cell_length_a     15.78275
_cell_length_b     15.78275
_cell_length_c     15.78275
_cell_angle_alpha  164.06861
_cell_angle_beta   164.06861
_cell_angle_gamma  22.60419
_cell_volume       296.14577
_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 0.00000 0.00000 1.00000
  Er1 Er 0.39961 0.39961 0.00000 1.00000
  Er2 Er 0.79921 0.79921 0.00000 1.00000
  Er3 Er 0.20079 0.20079 0.00000 1.00000
  Er4 Er 0.60039 0.60039 0.00000 1.00000
  Sb1 Sb 0.10162 0.10162 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.89838 0.89838 0.00000 1.00000
  Sb4 Sb 0.30005 0.30005 0.00000 1.00000
  Sb5 Sb 0.69995 0.69995 0.00000 1.00000
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