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Tb5Er5Sn6

Alexandria ALEX

Alex-ID: agm016720293 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb5Er5Sn6
Alex-ID
agm016720293
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
454.35
ų
Cell a
8.9472
Å
Cell b
8.9472
Å
Cell c
6.5586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er5Sn6
Tb
5.00 · 31.3%
Er
5.00 · 31.3%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.7114
eV/atom
Corrected total energy
-81.3758
eV
Raw total energy
-81.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.6445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C6_7_spg38

Decomposition

Er5Sn3 Tb3Er2Sn3

Computed at

2024-10-15 18:35:38.077388

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: agm016720293).

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 agm016720293
data_agm016720293
_cell_length_a     8.94718
_cell_length_b     8.94718
_cell_length_c     6.55861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07355
_cell_volume       454.35158
_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 0.33344 0.66646 0.74990 1.00000
  Tb2 Tb 0.66646 0.33344 0.74990 1.00000
  Tb3 Tb 0.66646 0.33344 0.25010 1.00000
  Tb4 Tb 0.33344 0.66646 0.25010 1.00000
  Tb5 Tb 0.23673 0.23673 0.00000 1.00000
  Er1 Er 0.76246 0.00001 0.00000 1.00000
  Er2 Er 0.00001 0.76246 0.00000 1.00000
  Er3 Er 0.76393 0.76393 0.50000 1.00000
  Er4 Er 0.23740 0.99957 0.50000 1.00000
  Er5 Er 0.99957 0.23740 0.50000 1.00000
  Sn1 Sn 0.60704 0.60704 0.00000 1.00000
  Sn2 Sn 0.39445 0.99892 0.00000 1.00000
  Sn3 Sn 0.99892 0.39445 0.00000 1.00000
  Sn4 Sn 0.39352 0.39352 0.50000 1.00000
  Sn5 Sn 0.60621 0.99993 0.50000 1.00000
  Sn6 Sn 0.99993 0.60621 0.50000 1.00000
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