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Tb12Tm7Pb

Alexandria ALEX

Alex-ID: agm005809394 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb12Tm7Pb
Alex-ID
agm005809394
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
634.87
ų
Cell a
8.5963
Å
Cell b
8.5963
Å
Cell c
8.5963
Å
α angle
88.87
°
β angle
88.87
°
γ angle
88.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Tm7Pb
Tb
12.00 · 60.0%
Tm
7.00 · 35.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
0.1580
eV/atom
Corrected total energy
-87.4374
eV
Raw total energy
-87.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.4092
Total magnetisation
-0.0056
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Tb5Tm4 Tb5Tm Tb5Pb3

Computed at

2023-07-20 22:45:38.905519

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: agm005809394).

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 agm005809394
data_agm005809394
_cell_length_a     8.59633
_cell_length_b     8.59633
_cell_length_c     8.59633
_cell_angle_alpha  88.86776
_cell_angle_beta   88.86777
_cell_angle_gamma  88.86777
_cell_volume       634.87424
_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 0.86899 0.26602 0.74118 1.00000
  Tb2 Tb 0.73398 0.25882 0.13101 1.00000
  Tb3 Tb 0.61746 0.14485 0.49952 1.00000
  Tb4 Tb 0.85515 0.50048 0.38254 1.00000
  Tb5 Tb 0.25882 0.13101 0.73398 1.00000
  Tb6 Tb 0.50048 0.38254 0.85515 1.00000
  Tb7 Tb 0.49952 0.61746 0.14485 1.00000
  Tb8 Tb 0.74118 0.86899 0.26602 1.00000
  Tb9 Tb 0.14485 0.49952 0.61746 1.00000
  Tb10 Tb 0.38254 0.85515 0.50048 1.00000
  Tb11 Tb 0.26602 0.74118 0.86899 1.00000
  Tb12 Tb 0.13101 0.73398 0.25882 1.00000
  Tm1 Tm 0.85264 0.61727 0.94278 1.00000
  Tm2 Tm 0.38273 0.05722 0.14736 1.00000
  Tm3 Tm 0.05722 0.14736 0.38273 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.94278 0.85264 0.61727 1.00000
  Tm6 Tm 0.61727 0.94278 0.85264 1.00000
  Tm7 Tm 0.14736 0.38273 0.05722 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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