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Tb8ErSn6

Alexandria ALEX

Alex-ID: agm003697484 · Space group: R-3 (#148)

Basic Information

Formula
Tb8ErSn6
Alex-ID
agm003697484
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.53
ų
Cell a
9.0537
Å
Cell b
9.0537
Å
Cell c
8.3422
Å
α angle
57.14
°
β angle
57.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8ErSn6
Tb
8.00 · 53.3%
Er
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
-0.5430
eV/atom
Corrected total energy
-73.7834
eV
Raw total energy
-73.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6971
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Tb5Sn4 Tb5Sn3 Tb3Er2Sn3

Computed at

2022-04-13 15:00:38.886233

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: agm003697484).

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 agm003697484
data_agm003697484
_cell_length_a     9.05374
_cell_length_b     9.05374
_cell_length_c     8.34223
_cell_angle_alpha  57.13613
_cell_angle_beta   57.13613
_cell_angle_gamma  60.00000
_cell_volume       461.52941
_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 0.56014 0.22832 0.31705 1.00000
  Tb2 Tb 0.77168 0.10551 0.68295 1.00000
  Tb3 Tb 0.10551 0.43986 0.68295 1.00000
  Tb4 Tb 0.66659 0.66659 0.00023 1.00000
  Tb5 Tb 0.33341 0.33341 0.99977 1.00000
  Tb6 Tb 0.89449 0.56014 0.31705 1.00000
  Tb7 Tb 0.22832 0.89449 0.31705 1.00000
  Tb8 Tb 0.43986 0.77168 0.68295 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.39878 0.06718 0.79871 1.00000
  Sn2 Sn 0.93282 0.26467 0.20129 1.00000
  Sn3 Sn 0.26467 0.60122 0.20129 1.00000
  Sn4 Sn 0.73533 0.39878 0.79871 1.00000
  Sn5 Sn 0.06718 0.73533 0.79871 1.00000
  Sn6 Sn 0.60122 0.93282 0.20129 1.00000
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