Navigation

HEAS Data Platform · Materials Science Database

Tb2Tm2Tl2O

Alexandria ALEX

Alex-ID: agm024112458 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Tm2Tl2O
Alex-ID
agm024112458
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.11
ų
Cell a
4.5951
Å
Cell b
4.5951
Å
Cell c
8.8222
Å
α angle
74.86
°
β angle
105.14
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm2Tl2O
Tb
2.00 · 28.6%
Tm
2.00 · 28.6%
Tl
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.1895
eV/atom
Corrected total energy
-36.2248
eV
Raw total energy
-35.5225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
2.3642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Tb3Tm2Tl3 Tm2O3

Computed at

2025-04-18 20:42:45

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: agm024112458).

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 agm024112458
data_agm024112458
_cell_length_a     4.59505
_cell_length_b     4.59505
_cell_length_c     8.82217
_cell_angle_alpha  74.86120
_cell_angle_beta   105.13880
_cell_angle_gamma  90.02198
_cell_volume       173.11066
_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 0.17012 0.82988 0.34011 1.00000
  Tb2 Tb 0.82988 0.17012 0.65989 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36217 0.63783 0.72464 1.00000
  Tl2 Tl 0.63783 0.36217 0.27536 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link