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Tb2TmO6

Alexandria ALEX

Alex-ID: agm097408441 · Space group: Cm (#8)

Basic Information

Formula
Tb2TmO6
Alex-ID
agm097408441
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.02
ų
Cell a
3.6225
Å
Cell b
4.4517
Å
Cell c
9.2961
Å
α angle
76.18
°
β angle
98.13
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmO6
Tb
2.00 · 22.2%
Tm
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-3.2645
eV/atom
Corrected total energy
-72.8655
eV
Raw total energy
-68.6518
eV

Electronic Structure

Indirect band gap
0.2454
eV
Direct band gap
0.3595
eV
DOS at Fermi level
-0.0461
Total magnetisation
1.0678
μB

Additional Information

Prototype ID

AB2C6_4691_spg2

Decomposition

TmO2 TbO2

Computed at

2025-04-07 05:03:46

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: agm097408441).

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 agm097408441
data_agm097408441
_cell_length_a     3.62246
_cell_length_b     4.45171
_cell_length_c     9.29612
_cell_angle_alpha  76.18086
_cell_angle_beta   98.12522
_cell_angle_gamma  89.99452
_cell_volume       144.02071
_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 0.76771 0.96738 0.98178 1.00000
  Tb2 Tb 0.13243 0.16046 0.59528 1.00000
  Tm1 Tm 0.34960 0.35487 0.20749 1.00000
  O1 O 0.78772 0.43633 0.04400 1.00000
  O2 O 0.35472 0.68985 0.53643 1.00000
  O3 O 0.31787 0.89597 0.12494 1.00000
  O4 O 0.69883 0.08959 0.73733 1.00000
  O5 O 0.89657 0.27984 0.35780 1.00000
  O6 O 0.19455 0.62571 0.66496 1.00000
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