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Yb4YSe5

Alexandria ALEX

Alex-ID: agm079017995 · Space group: I4/m (#87)

Basic Information

Formula
Yb4YSe5
Alex-ID
agm079017995
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
248.50
ų
Cell a
7.1485
Å
Cell b
7.1485
Å
Cell c
7.1485
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4YSe5
Yb
4.00 · 40.0%
Y
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.9652
eV/atom
Corrected total energy
-49.6721
eV
Raw total energy
-49.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.6280
Total magnetisation
0.5747
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

YSe YbSe

Computed at

2025-01-10 04:42:34

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: agm079017995).

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 agm079017995
data_agm079017995
_cell_length_a     7.14849
_cell_length_b     7.14849
_cell_length_c     7.14849
_cell_angle_alpha  99.58796
_cell_angle_beta   99.58796
_cell_angle_gamma  131.82648
_cell_volume       248.50442
_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 0.69990 0.90024 0.60013 1.00000
  Yb2 Yb 0.30010 0.09976 0.39987 1.00000
  Yb3 Yb 0.09976 0.69990 0.79966 1.00000
  Yb4 Yb 0.90024 0.30010 0.20034 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.20171 0.40041 0.60212 1.00000
  Se2 Se 0.79829 0.59959 0.39788 1.00000
  Se3 Se 0.59959 0.20171 0.80130 1.00000
  Se4 Se 0.40041 0.79829 0.19870 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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