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Tb4Tm8Mg

Alexandria ALEX

Alex-ID: agm006089673 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Tm8Mg
Alex-ID
agm006089673
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.25
ų
Cell a
7.0882
Å
Cell b
7.0882
Å
Cell c
10.1941
Å
α angle
90.00
°
β angle
110.34
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Tm8Mg
Tb
4.00 · 30.8%
Tm
8.00 · 61.5%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
0.2034
eV/atom
Corrected total energy
-53.2516
eV
Raw total energy
-53.2516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
17.5013
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Tb5Tm4 Tb2Mg TbTm5

Computed at

2023-08-30 14:21:40.869055

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: agm006089673).

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 agm006089673
data_agm006089673
_cell_length_a     7.08823
_cell_length_b     7.08823
_cell_length_c     10.19414
_cell_angle_alpha  89.99992
_cell_angle_beta   110.34442
_cell_angle_gamma  120.00001
_cell_volume       406.25285
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.57590 0.78795 0.36385 1.00000
  Tm2 Tm 0.42410 0.21205 0.63615 1.00000
  Tm3 Tm 0.50790 0.25395 0.29388 1.00000
  Tm4 Tm 0.96007 0.21402 0.70612 1.00000
  Tm5 Tm 0.49210 0.74605 0.70612 1.00000
  Tm6 Tm 0.96007 0.74605 0.70612 1.00000
  Tm7 Tm 0.03993 0.25395 0.29388 1.00000
  Tm8 Tm 0.03993 0.78598 0.29388 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
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