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Tb2Er2Tl5

Alexandria ALEX

Alex-ID: agm003314745 · Space group: Ima2 (#46)

Basic Information

Formula
Tb2Er2Tl5
Alex-ID
agm003314745
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
527.96
ų
Cell a
7.0967
Å
Cell b
9.7502
Å
Cell c
9.7250
Å
α angle
120.09
°
β angle
111.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er2Tl5
Tb
4.00 · 22.2%
Er
4.00 · 22.2%
Tl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-62.8442
eV
Raw total energy
-62.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
14.7700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_259_spg46

Decomposition

Tb3Tl5 TbEr2Tl3 TbTl3

Computed at

2022-01-22 04:48:44.896557

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: agm003314745).

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 agm003314745
data_agm003314745
_cell_length_a     7.09667
_cell_length_b     9.75021
_cell_length_c     9.72504
_cell_angle_alpha  120.08568
_cell_angle_beta   111.39934
_cell_angle_gamma  90.00000
_cell_volume       527.95991
_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 0.09159 0.69572 0.26086 1.00000
  Tb2 Tb 0.90841 0.43485 0.73914 1.00000
  Tb3 Tb 0.66927 0.19572 0.26086 1.00000
  Tb4 Tb 0.33073 0.93485 0.73914 1.00000
  Er1 Er 1.00000 0.00078 0.00000 1.00000
  Er2 Er 0.50000 0.50078 0.00000 1.00000
  Er3 Er 0.27429 0.37031 0.50000 1.00000
  Er4 Er 0.72571 0.87031 0.50000 1.00000
  Tl1 Tl 0.25880 0.73231 0.90451 1.00000
  Tl2 Tl 0.74120 0.82780 0.09549 1.00000
  Tl3 Tl 0.14571 0.23231 0.90451 1.00000
  Tl4 Tl 0.85430 0.32780 0.09549 1.00000
  Tl5 Tl 0.36566 0.98978 0.30023 1.00000
  Tl6 Tl 0.63434 0.68956 0.69977 1.00000
  Tl7 Tl 0.43457 0.48978 0.30023 1.00000
  Tl8 Tl 0.56543 0.18956 0.69977 1.00000
  Tl9 Tl 0.95608 0.59489 0.50000 1.00000
  Tl10 Tl 0.04392 0.09489 0.50000 1.00000
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