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Yb(InSe2)2

Alexandria ALEX

Alex-ID: agm005223816 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Yb(InSe2)2
Alex-ID
agm005223816
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
393.06
ų
Cell a
6.3345
Å
Cell b
6.3345
Å
Cell c
10.7536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(InSe2)2
Yb
2.00 · 14.3%
In
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.8970
eV/atom
Corrected total energy
-54.6139
eV
Raw total energy
-54.6139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
33.7058
Total magnetisation
0.5040
μB

Additional Information

Prototype ID

AB2C4_1262_spg66

Decomposition

In2Se3 YbSe

Computed at

2023-05-06 20:32:32.793704

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: agm005223816).

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 agm005223816
data_agm005223816
_cell_length_a     6.33449
_cell_length_b     6.33449
_cell_length_c     10.75363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.36583
_cell_volume       393.06397
_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 0.50000 0.50000 0.75000 1.00000
  Yb2 Yb 0.50000 0.50000 0.25000 1.00000
  In1 In 0.77615 0.21493 0.00000 1.00000
  In2 In 0.22385 0.78507 0.00000 1.00000
  In3 In 0.78507 0.22385 0.50000 1.00000
  In4 In 0.21493 0.77615 0.50000 1.00000
  Se1 Se 0.77424 0.64360 0.00000 1.00000
  Se2 Se 0.22576 0.35640 0.00000 1.00000
  Se3 Se 0.35640 0.22576 0.50000 1.00000
  Se4 Se 0.64360 0.77424 0.50000 1.00000
  Se5 Se 0.00000 0.50000 0.68754 1.00000
  Se6 Se 0.50000 0.00000 0.81246 1.00000
  Se7 Se 0.00000 0.50000 0.31246 1.00000
  Se8 Se 0.50000 0.00000 0.18754 1.00000
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