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Tm(SeO3)2

Alexandria ALEX

Alex-ID: agm005686359 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tm(SeO3)2
Alex-ID
agm005686359
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.11
ų
Cell a
7.8041
Å
Cell b
6.6371
Å
Cell c
6.6371
Å
α angle
99.17
°
β angle
105.02
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(SeO3)2
Tm
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-1.9439
eV/atom
Corrected total energy
-117.3949
eV
Raw total energy
-108.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0671
eV
DOS at Fermi level
6.8306
Total magnetisation
1.4668
μB

Additional Information

Prototype ID

AB2C6_1142_spg15

Decomposition

Tm2Se3O10 SeO2

Computed at

2023-07-09 02:52:42.774666

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: agm005686359).

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 agm005686359
data_agm005686359
_cell_length_a     7.80410
_cell_length_b     6.63710
_cell_length_c     6.63710
_cell_angle_alpha  99.16691
_cell_angle_beta   105.01680
_cell_angle_gamma  105.01678
_cell_volume       311.10795
_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
  Tm1 Tm 0.25000 0.95995 0.04005 1.00000
  Tm2 Tm 0.75000 0.04005 0.95995 1.00000
  Se1 Se 0.23303 0.43173 0.16895 1.00000
  Se2 Se 0.26697 0.83105 0.56827 1.00000
  Se3 Se 0.76697 0.56827 0.83105 1.00000
  Se4 Se 0.73303 0.16895 0.43173 1.00000
  O1 O 0.41739 0.33640 0.19220 1.00000
  O2 O 0.08261 0.80780 0.66360 1.00000
  O3 O 0.58261 0.66360 0.80780 1.00000
  O4 O 0.91739 0.19220 0.33640 1.00000
  O5 O 0.74298 0.01796 0.61500 1.00000
  O6 O 0.75702 0.38500 0.98204 1.00000
  O7 O 0.25702 0.98204 0.38500 1.00000
  O8 O 0.24298 0.61500 0.01796 1.00000
  O9 O 0.06771 0.19715 0.99743 1.00000
  O10 O 0.43229 0.00257 0.80285 1.00000
  O11 O 0.93229 0.80285 0.00257 1.00000
  O12 O 0.56771 0.99743 0.19715 1.00000
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