Navigation

HEAS Data Platform · Materials Science Database

Er4SiSb

Alexandria ALEX

Alex-ID: agm003734166 · Space group: P2_1/m (#11)

Basic Information

Formula
Er4SiSb
Alex-ID
agm003734166
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
358.52
ų
Cell a
5.7540
Å
Cell b
7.3579
Å
Cell c
8.7179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SiSb
Er
8.00 · 66.7%
Si
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3422
eV/atom
Formation energy
-0.3639
eV/atom
Corrected total energy
-59.9599
eV
Raw total energy
-59.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7635
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC4_1226_spg11

Decomposition

Er5Sb3 Er5Si3 Er

Computed at

2022-04-19 02:22:32.403916

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: agm003734166).

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 agm003734166
data_agm003734166
_cell_length_a     5.75405
_cell_length_b     7.35795
_cell_length_c     8.71790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.74843
_cell_volume       358.52304
_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
  Er1 Er 0.59262 0.51169 0.75000 1.00000
  Er2 Er 0.40738 0.48831 0.25000 1.00000
  Er3 Er 0.44460 0.99355 0.75000 1.00000
  Er4 Er 0.55540 0.00645 0.25000 1.00000
  Er5 Er 0.97995 0.76406 0.05106 1.00000
  Er6 Er 0.02005 0.23594 0.55106 1.00000
  Er7 Er 0.97995 0.76406 0.44894 1.00000
  Er8 Er 0.02005 0.23594 0.94894 1.00000
  Si1 Si 0.91423 0.92188 0.75000 1.00000
  Si2 Si 0.08577 0.07812 0.25000 1.00000
  Sb1 Sb 0.11873 0.58925 0.75000 1.00000
  Sb2 Sb 0.88127 0.41075 0.25000 1.00000
Get direct link