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TmIO

Alexandria ALEX

Alex-ID: agm002176576 · Space group: C2/m (#12)

Basic Information

Formula
TmIO
Alex-ID
agm002176576
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.88
ų
Cell a
4.0189
Å
Cell b
7.6331
Å
Cell c
10.8661
Å
α angle
93.75
°
β angle
100.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIO
I
4.00 · 33.3%
Tm
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9734
eV/atom
Corrected total energy
-79.6006
eV
Raw total energy
-76.7914
eV

Electronic Structure

Indirect band gap
3.1975
eV
Direct band gap
3.3306
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_49_spg12

Decomposition

TmIO

Computed at

2018-06-17 05:15:23

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: agm002176576).

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 agm002176576
data_agm002176576
_cell_length_a     4.01893
_cell_length_b     7.63314
_cell_length_c     10.86608
_cell_angle_alpha  93.74647
_cell_angle_beta   100.64715
_cell_angle_gamma  90.00041
_cell_volume       326.87551
_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
  I1 I 0.11165 0.34840 0.22271 1.00000
  I2 I 0.40969 0.15768 0.82013 1.00000
  I3 I 0.59031 0.84232 0.17987 1.00000
  I4 I 0.88835 0.65160 0.77729 1.00000
  Tm1 Tm 0.29854 0.38517 0.59711 1.00000
  Tm2 Tm 0.70038 0.11674 0.40074 1.00000
  Tm3 Tm 0.70146 0.61483 0.40289 1.00000
  Tm4 Tm 0.29962 0.88326 0.59926 1.00000
  O1 O 0.24553 0.62741 0.49110 1.00000
  O2 O 0.75372 0.87888 0.50741 1.00000
  O3 O 0.75447 0.37259 0.50890 1.00000
  O4 O 0.24628 0.12112 0.49259 1.00000
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