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Tm4TiO8

Alexandria ALEX

Alex-ID: agm097945581 · Space group: P3m1 (#156)

Basic Information

Formula
Tm4TiO8
Alex-ID
agm097945581
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
223.30
ų
Cell a
6.9492
Å
Cell b
6.9492
Å
Cell c
5.3390
Å
α angle
89.98
°
β angle
90.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TiO8
Tm
4.00 · 30.8%
Ti
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-3.7603
eV/atom
Corrected total energy
-114.3308
eV
Raw total energy
-108.7125
eV

Electronic Structure

Indirect band gap
3.5855
eV
Direct band gap
3.6424
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

Tm2TiO5 Tm2O3

Computed at

2025-06-22 10:30:24

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: agm097945581).

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 agm097945581
data_agm097945581
_cell_length_a     6.94921
_cell_length_b     6.94921
_cell_length_c     5.33904
_cell_angle_alpha  89.97627
_cell_angle_beta   90.02373
_cell_angle_gamma  119.99377
_cell_volume       223.30162
_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 0.95493 0.51685 0.97415 1.00000
  Tm2 Tm 0.48311 0.51689 0.97440 1.00000
  Tm3 Tm 0.48315 0.04507 0.97415 1.00000
  Tm4 Tm 0.97378 0.02622 0.03432 1.00000
  Ti1 Ti 0.30705 0.69295 0.39822 1.00000
  O1 O 0.17329 0.42539 0.23214 1.00000
  O2 O 0.64047 0.35953 0.16140 1.00000
  O3 O 0.57461 0.82671 0.23214 1.00000
  O4 O 0.17324 0.82676 0.23195 1.00000
  O5 O 0.82020 0.17980 0.84458 1.00000
  O6 O 0.28076 0.17989 0.84463 1.00000
  O7 O 0.30703 0.69297 0.74744 1.00000
  O8 O 0.82011 0.71924 0.84463 1.00000
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