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TbYTlO

Alexandria ALEX

Alex-ID: agm005196282 · Space group: Imm2 (#44)

Basic Information

Formula
TbYTlO
Alex-ID
agm005196282
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
93.88
ų
Cell a
3.6735
Å
Cell b
3.6590
Å
Cell c
7.4499
Å
α angle
104.21
°
β angle
104.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYTlO
Tb
1.00 · 25.0%
Y
1.00 · 25.0%
Tl
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-1.8288
eV/atom
Corrected total energy
-25.7352
eV
Raw total energy
-25.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
1.6704
Total magnetisation
0.8735
μB

Additional Information

Prototype ID

ABCD_110_spg8

Decomposition

Tb5Tl4 Y5Tl3 Y5Tl4 Tb2O3

Computed at

2022-07-10 16:06:33.833370

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: agm005196282).

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 agm005196282
data_agm005196282
_cell_length_a     3.67353
_cell_length_b     3.65900
_cell_length_c     7.44992
_cell_angle_alpha  104.21306
_cell_angle_beta   104.27334
_cell_angle_gamma  90.00000
_cell_volume       93.88036
_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 0.97839 0.43666 0.95678 1.00000
  Y1 Y 0.66434 0.12258 0.32868 1.00000
  Tl1 Tl 0.32116 0.77945 0.64232 1.00000
  O1 O 0.57096 0.52918 0.14192 1.00000
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