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TbTmTi2O7

Alexandria ALEX

Alex-ID: agm021670534 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbTmTi2O7
Alex-ID
agm021670534
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
260.82
ų
Cell a
7.1719
Å
Cell b
7.1719
Å
Cell c
7.1719
Å
α angle
120.00
°
β angle
120.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmTi2O7
Tb
2.00 · 9.1%
Tm
2.00 · 9.1%
Ti
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-3.7794
eV/atom
Corrected total energy
-202.3496
eV
Raw total energy
-192.5175
eV

Electronic Structure

Indirect band gap
2.7057
eV
Direct band gap
2.7059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Tb2Ti2O7 Tm2Ti2O7

Computed at

2024-12-09 06:41:57.899364

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: agm021670534).

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 agm021670534
data_agm021670534
_cell_length_a     7.17189
_cell_length_b     7.17189
_cell_length_c     7.17189
_cell_angle_alpha  119.99851
_cell_angle_beta   120.01381
_cell_angle_gamma  89.98933
_cell_volume       260.82265
_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
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  O1 O 0.37954 0.62954 0.75000 1.00000
  O2 O 0.62046 0.37046 0.25000 1.00000
  O3 O 0.91909 0.66909 0.25000 1.00000
  O4 O 0.33061 0.08061 0.25000 1.00000
  O5 O 0.91741 0.07945 0.24840 1.00000
  O6 O 0.33104 0.66901 0.25160 1.00000
  O7 O 0.33104 0.07945 0.66204 1.00000
  O8 O 0.91741 0.66901 0.83796 1.00000
  O9 O 0.08091 0.33091 0.75000 1.00000
  O10 O 0.66939 0.91939 0.75000 1.00000
  O11 O 0.08259 0.92055 0.75160 1.00000
  O12 O 0.66896 0.33099 0.74840 1.00000
  O13 O 0.66896 0.92055 0.33796 1.00000
  O14 O 0.08259 0.33099 0.16204 1.00000
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