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Tb6Y12Mg

Alexandria ALEX

Alex-ID: agm006119082 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Y12Mg
Alex-ID
agm006119082
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
629.10
ų
Cell a
8.6461
Å
Cell b
8.6461
Å
Cell c
8.6461
Å
α angle
97.31
°
β angle
97.31
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y12Mg
Tb
6.00 · 31.6%
Y
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
0.1462
eV/atom
Corrected total energy
-104.1668
eV
Raw total energy
-104.1668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

Tb5Y Tb2Y7 Y2Mg

Computed at

2023-08-26 00:22:16.456592

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: agm006119082).

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 agm006119082
data_agm006119082
_cell_length_a     8.64612
_cell_length_b     8.64613
_cell_length_c     8.64612
_cell_angle_alpha  97.30684
_cell_angle_beta   97.30683
_cell_angle_gamma  97.30684
_cell_volume       629.10312
_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 0.13580 0.13607 0.40777 1.00000
  Tb2 Tb 0.86393 0.59223 0.86420 1.00000
  Tb3 Tb 0.59223 0.86420 0.86393 1.00000
  Tb4 Tb 0.86420 0.86393 0.59223 1.00000
  Tb5 Tb 0.13607 0.40777 0.13580 1.00000
  Tb6 Tb 0.40777 0.13580 0.13607 1.00000
  Y1 Y 0.58770 0.16741 0.58762 1.00000
  Y2 Y 0.16741 0.58762 0.58770 1.00000
  Y3 Y 0.58762 0.58770 0.16741 1.00000
  Y4 Y 0.41230 0.83259 0.41238 1.00000
  Y5 Y 0.83259 0.41238 0.41230 1.00000
  Y6 Y 0.41238 0.41230 0.83259 1.00000
  Y7 Y 0.26167 0.00014 0.73832 1.00000
  Y8 Y 0.26168 0.73833 0.99986 1.00000
  Y9 Y 0.99986 0.26168 0.73833 1.00000
  Y10 Y 0.73833 0.99986 0.26168 1.00000
  Y11 Y 0.73832 0.26167 0.00014 1.00000
  Y12 Y 0.00014 0.73832 0.26167 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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