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Tb6YEr4

Alexandria ALEX

Alex-ID: agm003662979 · Space group: I-42m (#121)

Basic Information

Formula
Tb6YEr4
Alex-ID
agm003662979
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
373.05
ų
Cell a
7.4708
Å
Cell b
7.4708
Å
Cell c
8.5195
Å
α angle
116.01
°
β angle
116.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6YEr4
Tb
6.00 · 54.5%
Y
1.00 · 9.1%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4253
eV/atom
Formation energy
0.4205
eV/atom
Corrected total energy
-47.8833
eV
Raw total energy
-47.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5120
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb5Er4 Tb3(YEr2)2 Tb5Y

Computed at

2022-04-08 14:23:35.133650

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: agm003662979).

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 agm003662979
data_agm003662979
_cell_length_a     7.47075
_cell_length_b     7.47075
_cell_length_c     8.51948
_cell_angle_alpha  116.00508
_cell_angle_beta   116.00508
_cell_angle_gamma  90.00000
_cell_volume       373.04697
_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 0.92028 0.45318 0.37347 1.00000
  Tb2 Tb 0.45318 0.92028 0.37347 1.00000
  Tb3 Tb 0.54682 0.54682 0.62653 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Tb5 Tb 0.07972 0.07972 0.62653 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.08296 0.75727 0.84023 1.00000
  Er2 Er 0.91704 0.91704 0.15977 1.00000
  Er3 Er 0.75727 0.08296 0.84023 1.00000
  Er4 Er 0.24273 0.24273 0.15977 1.00000
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