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Yb4SiSe3

Alexandria ALEX

Alex-ID: agm002242524 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Yb4SiSe3
Alex-ID
agm002242524
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.51
ų
Cell a
5.9518
Å
Cell b
5.9518
Å
Cell c
7.3058
Å
α angle
65.95
°
β angle
65.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4SiSe3
Si
1.00 · 12.5%
Yb
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-1.4411
eV/atom
Corrected total energy
-33.5274
eV
Raw total energy
-33.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
3.4676
Total magnetisation
1.9137
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Yb8Si11 Yb5Si4 YbSe

Computed at

2018-07-05 16:23:27

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: agm002242524).

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 agm002242524
data_agm002242524
_cell_length_a     5.95176
_cell_length_b     5.95176
_cell_length_c     7.30580
_cell_angle_alpha  65.95061
_cell_angle_beta   65.95804
_cell_angle_gamma  89.99956
_cell_volume       211.50969
_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
  Si1 Si 0.00266 0.00247 0.99726 1.00000
  Yb1 Yb 0.25963 0.25945 0.48330 1.00000
  Yb2 Yb 0.74567 0.74557 0.51124 1.00000
  Yb3 Yb 0.00266 0.50247 0.99726 1.00000
  Yb4 Yb 0.50265 0.00246 0.99726 1.00000
  Se1 Se 0.50266 0.50247 0.99727 1.00000
  Se2 Se 0.75264 0.25257 0.49726 1.00000
  Se3 Se 0.25268 0.75246 0.49726 1.00000
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