Navigation

HEAS Data Platform · Materials Science Database

YbI2O

Alexandria ALEX

Alex-ID: agm005247631 · Space group: Pnma (#62)

Basic Information

Formula
YbI2O
Alex-ID
agm005247631
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
599.84
ų
Cell a
4.5311
Å
Cell b
8.7252
Å
Cell c
15.1723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbI2O
Yb
4.00 · 25.0%
I
8.00 · 50.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4082
eV/atom
Formation energy
-1.3604
eV/atom
Corrected total energy
-60.1037
eV
Raw total energy
-57.2946
eV

Electronic Structure

Indirect band gap
0.2313
eV
Direct band gap
0.2313
eV
DOS at Fermi level
37.2286
Total magnetisation
0.8151
μB

Additional Information

Prototype ID

ABC2_7000_spg62

Decomposition

Yb3O4 YbI2 I

Computed at

2023-05-07 16:02:00.654666

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: agm005247631).

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 agm005247631
data_agm005247631
_cell_length_a     4.53115
_cell_length_b     8.72515
_cell_length_c     15.17227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       599.83503
_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 0.75000 0.77417 0.98062 1.00000
  Yb2 Yb 0.75000 0.27417 0.51938 1.00000
  Yb3 Yb 0.25000 0.22583 0.01938 1.00000
  Yb4 Yb 0.25000 0.72583 0.48062 1.00000
  I1 I 0.75000 0.04835 0.12306 1.00000
  I2 I 0.75000 0.54835 0.37694 1.00000
  I3 I 0.25000 0.95165 0.87694 1.00000
  I4 I 0.25000 0.45165 0.62306 1.00000
  I5 I 0.25000 0.65327 0.11406 1.00000
  I6 I 0.25000 0.15327 0.38594 1.00000
  I7 I 0.75000 0.34673 0.88594 1.00000
  I8 I 0.75000 0.84673 0.61406 1.00000
  O1 O 0.75000 0.56853 0.91440 1.00000
  O2 O 0.75000 0.06853 0.58560 1.00000
  O3 O 0.25000 0.43147 0.08560 1.00000
  O4 O 0.25000 0.93147 0.41440 1.00000
Get direct link