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Tb5ErTlIn2

Alexandria ALEX

Alex-ID: agm005176953 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb5ErTlIn2
Alex-ID
agm005176953
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
526.48
ų
Cell a
8.5559
Å
Cell b
8.5559
Å
Cell c
9.3983
Å
α angle
117.08
°
β angle
117.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ErTlIn2
Tb
10.00 · 55.6%
Er
2.00 · 11.1%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-72.2266
eV
Raw total energy
-72.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7956
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

TbErIn TbEr8 Tb2In Tb5Tl3

Computed at

2023-01-07 22:31:31.518179

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: agm005176953).

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 agm005176953
data_agm005176953
_cell_length_a     8.55587
_cell_length_b     8.55587
_cell_length_c     9.39829
_cell_angle_alpha  117.07668
_cell_angle_beta   117.07668
_cell_angle_gamma  90.00000
_cell_volume       526.48306
_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 0.92524 0.42524 0.26718 1.00000
  Tb2 Tb 0.65806 0.15806 0.73282 1.00000
  Tb3 Tb 0.07476 0.57476 0.73282 1.00000
  Tb4 Tb 0.15806 0.07476 0.73282 1.00000
  Tb5 Tb 0.57476 0.65806 0.73282 1.00000
  Tb6 Tb 0.84194 0.92524 0.26718 1.00000
  Tb7 Tb 0.42524 0.34194 0.26718 1.00000
  Tb8 Tb 0.34194 0.84194 0.26718 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11062 0.38938 0.00000 1.00000
  In2 In 0.61062 0.11062 0.00000 1.00000
  In3 In 0.38938 0.88938 1.00000 1.00000
  In4 In 0.88938 0.61062 0.00000 1.00000
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