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Tb2Er(FeSi)6

Alexandria ALEX

Alex-ID: agm020448488 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Er(FeSi)6
Alex-ID
agm020448488
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.48
ų
Cell a
14.5463
Å
Cell b
14.5463
Å
Cell c
14.5463
Å
α angle
164.37
°
β angle
164.37
°
γ angle
22.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er(FeSi)6
Tb
2.00 · 13.3%
Er
1.00 · 6.7%
Fe
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.6778
eV/atom
Corrected total energy
-107.3086
eV
Raw total energy
-107.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1041
Total magnetisation
0.0207
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Tb(FeSi)2 Er(FeSi)2

Computed at

2024-11-06 23:31:25.548076

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: agm020448488).

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 agm020448488
data_agm020448488
_cell_length_a     14.54629
_cell_length_b     14.54629
_cell_length_c     14.54629
_cell_angle_alpha  164.36666
_cell_angle_beta   164.36666
_cell_angle_gamma  22.17858
_cell_volume       223.47730
_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 0.33368 0.33368 0.00000 1.00000
  Tb2 Tb 0.66632 0.66632 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.41736 0.91736 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Fe3 Fe 0.08264 0.58264 0.50000 1.00000
  Fe4 Fe 0.91736 0.41736 0.50000 1.00000
  Fe5 Fe 0.25000 0.75000 0.50000 1.00000
  Fe6 Fe 0.58264 0.08264 0.50000 1.00000
  Si1 Si 0.45590 0.45590 0.00000 1.00000
  Si2 Si 0.78877 0.78877 0.00000 1.00000
  Si3 Si 0.12143 0.12143 0.00000 1.00000
  Si4 Si 0.87857 0.87857 0.00000 1.00000
  Si5 Si 0.21123 0.21123 0.00000 1.00000
  Si6 Si 0.54410 0.54410 0.00000 1.00000
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