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Tm4Ti(SeO)4

Alexandria ALEX

Alex-ID: agm021124444 · Space group: C2/m (#12)

Basic Information

Formula
Tm4Ti(SeO)4
Alex-ID
agm021124444
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.96
ų
Cell a
8.0080
Å
Cell b
8.0080
Å
Cell c
9.5838
Å
α angle
62.89
°
β angle
117.11
°
γ angle
153.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ti(SeO)4
Tm
4.00 · 30.8%
Ti
1.00 · 7.7%
Se
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.8766
eV/atom
Corrected total energy
-96.9723
eV
Raw total energy
-94.1631
eV

Electronic Structure

Indirect band gap
0.1818
eV
Direct band gap
0.3220
eV
DOS at Fermi level
0.5699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D4_4_spg12

Decomposition

TiSe2 Tm2SeO2

Computed at

2024-12-31 23:40:15

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: agm021124444).

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 agm021124444
data_agm021124444
_cell_length_a     8.00801
_cell_length_b     8.00801
_cell_length_c     9.58385
_cell_angle_alpha  62.89133
_cell_angle_beta   117.10867
_cell_angle_gamma  153.42440
_cell_volume       242.95584
_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 0.52659 0.47341 0.33300 1.00000
  Tm2 Tm 0.47341 0.52659 0.66700 1.00000
  Tm3 Tm 0.22175 0.77825 0.32989 1.00000
  Tm4 Tm 0.77825 0.22175 0.67011 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.88335 0.11665 0.36593 1.00000
  Se2 Se 0.37522 0.62478 0.98302 1.00000
  Se3 Se 0.11665 0.88335 0.63407 1.00000
  Se4 Se 0.62478 0.37522 0.01698 1.00000
  O1 O 0.31694 0.68306 0.58875 1.00000
  O2 O 0.94746 0.05254 0.77355 1.00000
  O3 O 0.05254 0.94746 0.22645 1.00000
  O4 O 0.68306 0.31694 0.41125 1.00000
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