Navigation

HEAS Data Platform · Materials Science Database

Sm5Er5Sb6

Alexandria ALEX

Alex-ID: agm017012807 · Space group: Amm2 (#38)

Basic Information

Formula
Sm5Er5Sb6
Alex-ID
agm017012807
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
449.94
ų
Cell a
9.0255
Å
Cell b
9.0255
Å
Cell c
6.3585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Er5Sb6
Sm
5.00 · 31.3%
Er
5.00 · 31.3%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.9273
eV/atom
Corrected total energy
-86.0029
eV
Raw total energy
-86.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.5234
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B5C6_3_spg38

Decomposition

Sm3Er2Sb3 Er5Sb3

Computed at

2024-12-29 22:33:19

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: agm017012807).

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 agm017012807
data_agm017012807
_cell_length_a     9.02546
_cell_length_b     9.02546
_cell_length_c     6.35848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69328
_cell_volume       449.94254
_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 0.99918 0.75281 0.50000 1.00000
  Sm2 Sm 0.75281 0.99918 0.50000 1.00000
  Sm3 Sm 0.74979 0.74979 0.00000 1.00000
  Sm4 Sm 0.00102 0.24630 0.00000 1.00000
  Sm5 Sm 0.24630 0.00102 0.00000 1.00000
  Er1 Er 0.66820 0.33311 0.24999 1.00000
  Er2 Er 0.33311 0.66820 0.24999 1.00000
  Er3 Er 0.33311 0.66820 0.75001 1.00000
  Er4 Er 0.66820 0.33311 0.75001 1.00000
  Er5 Er 0.24870 0.24870 0.50000 1.00000
  Sb1 Sb 0.60389 0.60389 0.50000 1.00000
  Sb2 Sb 0.00378 0.39134 0.50000 1.00000
  Sb3 Sb 0.39134 0.00378 0.50000 1.00000
  Sb4 Sb 0.39252 0.39252 0.00000 1.00000
  Sb5 Sb 0.00042 0.60779 0.00000 1.00000
  Sb6 Sb 0.60779 0.00042 0.00000 1.00000
Get direct link