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Yb4S7

Alexandria ALEX

Alex-ID: agm005508516 · Space group: I-42m (#121)

Basic Information

Formula
Yb4S7
Alex-ID
agm005508516
Elements
2
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
228.95
ų
Cell a
8.8595
Å
Cell b
8.8595
Å
Cell c
8.8595
Å
α angle
144.88
°
β angle
144.88
°
γ angle
50.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4S7
Yb
4.00 · 36.4%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-1.8764
eV/atom
Corrected total energy
-55.6366
eV
Raw total energy
-50.9924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
40.7695
Total magnetisation
1.2594
μB

Additional Information

Prototype ID

A4B7_44_spg121

Decomposition

YbS2 YbS

Computed at

2023-03-15 10:55:43.990644

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: agm005508516).

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 agm005508516
data_agm005508516
_cell_length_a     8.85955
_cell_length_b     8.85955
_cell_length_c     8.85955
_cell_angle_alpha  144.88415
_cell_angle_beta   144.88415
_cell_angle_gamma  50.50720
_cell_volume       228.94571
_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
  Yb1 Yb 0.61403 0.61403 0.50735 1.00000
  Yb2 Yb 0.10668 0.10668 0.49265 1.00000
  Yb3 Yb 0.38597 0.89332 0.00000 1.00000
  Yb4 Yb 0.89332 0.38597 0.00000 1.00000
  S1 S 0.43583 0.43583 0.50947 1.00000
  S2 S 0.92636 0.92636 0.49053 1.00000
  S3 S 0.56417 0.07364 0.00000 1.00000
  S4 S 0.07364 0.56417 0.00000 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
  S6 S 0.00000 0.50000 0.50000 1.00000
  S7 S 0.50000 0.00000 0.50000 1.00000
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