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YTm2IO8

Alexandria ALEX

Alex-ID: agm004899985 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
YTm2IO8
Alex-ID
agm004899985
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.82
ų
Cell a
4.9737
Å
Cell b
4.9718
Å
Cell c
6.7869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2IO8
Y
1.00 · 8.3%
Tm
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.8451
eV/atom
Corrected total energy
-90.7631
eV
Raw total energy
-85.1448
eV

Electronic Structure

Indirect band gap
1.5983
eV
Direct band gap
1.6713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

YIO5 Tm6IO12 YO2

Computed at

2023-01-09 07:38:05.049822

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: agm004899985).

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 agm004899985
data_agm004899985
_cell_length_a     4.97372
_cell_length_b     4.97185
_cell_length_c     6.78685
_cell_angle_alpha  89.99945
_cell_angle_beta   89.99991
_cell_angle_gamma  90.59885
_cell_volume       167.82011
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50001 0.50001 0.74746 1.00000
  Tm2 Tm 0.49999 0.49999 0.25254 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18234 0.81631 0.20787 1.00000
  O2 O 0.72732 0.72879 0.00000 1.00000
  O3 O 0.81766 0.18368 0.20787 1.00000
  O4 O 0.81766 0.18369 0.79213 1.00000
  O5 O 0.27268 0.27121 1.00000 1.00000
  O6 O 0.18234 0.81632 0.79213 1.00000
  O7 O 0.68816 0.68954 0.49999 1.00000
  O8 O 0.31184 0.31046 0.50001 1.00000
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