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Tb6Er12Mg

Alexandria ALEX

Alex-ID: agm006115092 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Er12Mg
Alex-ID
agm006115092
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
607.57
ų
Cell a
8.5495
Å
Cell b
8.5495
Å
Cell c
8.5495
Å
α angle
97.45
°
β angle
97.45
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Er12Mg
Tb
6.00 · 31.6%
Er
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
0.1413
eV/atom
Corrected total energy
-81.4577
eV
Raw total energy
-81.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
31.7424
Total magnetisation
0.0147
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

TbEr8 TbErMg TbEr2

Computed at

2023-08-26 00:56:18.009550

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: agm006115092).

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 agm006115092
data_agm006115092
_cell_length_a     8.54951
_cell_length_b     8.54951
_cell_length_c     8.54951
_cell_angle_alpha  97.44731
_cell_angle_beta   97.44732
_cell_angle_gamma  97.44732
_cell_volume       607.56890
_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 0.13614 0.13631 0.40902 1.00000
  Tb2 Tb 0.86369 0.59098 0.86386 1.00000
  Tb3 Tb 0.59098 0.86386 0.86369 1.00000
  Tb4 Tb 0.86386 0.86369 0.59098 1.00000
  Tb5 Tb 0.13631 0.40902 0.13614 1.00000
  Tb6 Tb 0.40902 0.13614 0.13631 1.00000
  Er1 Er 0.59192 0.16582 0.59184 1.00000
  Er2 Er 0.16582 0.59184 0.59192 1.00000
  Er3 Er 0.59184 0.59192 0.16582 1.00000
  Er4 Er 0.40808 0.83418 0.40816 1.00000
  Er5 Er 0.83418 0.40816 0.40808 1.00000
  Er6 Er 0.40816 0.40808 0.83418 1.00000
  Er7 Er 0.26158 0.00005 0.73842 1.00000
  Er8 Er 0.26158 0.73842 0.99995 1.00000
  Er9 Er 0.99995 0.26158 0.73842 1.00000
  Er10 Er 0.73842 0.99995 0.26158 1.00000
  Er11 Er 0.73842 0.26158 0.00005 1.00000
  Er12 Er 0.00005 0.73842 0.26158 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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