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Tb6Tm12Mg

Alexandria ALEX

Alex-ID: agm006115054 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Tm12Mg
Alex-ID
agm006115054
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
601.96
ų
Cell a
8.5257
Å
Cell b
8.5257
Å
Cell c
8.5257
Å
α angle
97.56
°
β angle
97.56
°
γ angle
97.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tm12Mg
Tb
6.00 · 31.6%
Tm
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.1425
eV/atom
Corrected total energy
-80.3393
eV
Raw total energy
-80.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
31.8874
Total magnetisation
-0.0053
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

Tb5Tm4 Tb2Mg TbTm5

Computed at

2023-08-26 00:06:59.317498

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: agm006115054).

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 agm006115054
data_agm006115054
_cell_length_a     8.52572
_cell_length_b     8.52572
_cell_length_c     8.52572
_cell_angle_alpha  97.56125
_cell_angle_beta   97.56126
_cell_angle_gamma  97.56126
_cell_volume       601.95562
_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 0.13649 0.13658 0.40961 1.00000
  Tb2 Tb 0.86342 0.59039 0.86351 1.00000
  Tb3 Tb 0.59039 0.86351 0.86342 1.00000
  Tb4 Tb 0.86351 0.86342 0.59039 1.00000
  Tb5 Tb 0.13658 0.40961 0.13649 1.00000
  Tb6 Tb 0.40961 0.13649 0.13658 1.00000
  Tm1 Tm 0.59405 0.16550 0.59405 1.00000
  Tm2 Tm 0.16550 0.59405 0.59405 1.00000
  Tm3 Tm 0.59405 0.59405 0.16550 1.00000
  Tm4 Tm 0.40595 0.83450 0.40595 1.00000
  Tm5 Tm 0.83450 0.40595 0.40595 1.00000
  Tm6 Tm 0.40595 0.40595 0.83450 1.00000
  Tm7 Tm 0.26136 0.00003 0.73859 1.00000
  Tm8 Tm 0.26141 0.73864 0.99997 1.00000
  Tm9 Tm 0.99997 0.26141 0.73864 1.00000
  Tm10 Tm 0.73864 0.99997 0.26141 1.00000
  Tm11 Tm 0.73859 0.26136 0.00003 1.00000
  Tm12 Tm 0.00003 0.73859 0.26136 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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