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TbTm3Pb5

Alexandria ALEX

Alex-ID: agm003565809 · Space group: P6_3/mcm (#193)

Basic Information

Formula
TbTm3Pb5
Alex-ID
agm003565809
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
508.48
ų
Cell a
6.5085
Å
Cell b
9.4980
Å
Cell c
9.4980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm3Pb5
Tb
2.00 · 11.1%
Tm
6.00 · 33.3%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3507
eV/atom
Corrected total energy
-79.4901
eV
Raw total energy
-79.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2916
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

TbPb2 TmPb

Computed at

2022-03-25 07:32:36.726555

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: agm003565809).

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 agm003565809
data_agm003565809
_cell_length_a     6.50847
_cell_length_b     9.49803
_cell_length_c     9.49803
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.48260
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75000 0.37964 0.00000 1.00000
  Tm2 Tm 0.75000 0.62036 0.62036 1.00000
  Tm3 Tm 0.75000 0.00000 0.37964 1.00000
  Tm4 Tm 0.25000 0.62036 0.00000 1.00000
  Tm5 Tm 0.25000 0.37964 0.37964 1.00000
  Tm6 Tm 0.25000 0.00000 0.62036 1.00000
  Pb1 Pb 0.00000 0.33333 0.66667 1.00000
  Pb2 Pb 0.50000 0.66667 0.33333 1.00000
  Pb3 Pb 0.00000 0.66667 0.33333 1.00000
  Pb4 Pb 0.50000 0.33333 0.66667 1.00000
  Pb5 Pb 0.75000 0.70799 0.00000 1.00000
  Pb6 Pb 0.75000 0.29201 0.29201 1.00000
  Pb7 Pb 0.75000 0.00000 0.70799 1.00000
  Pb8 Pb 0.25000 0.29201 0.00000 1.00000
  Pb9 Pb 0.25000 0.70799 0.70799 1.00000
  Pb10 Pb 0.25000 0.00000 0.29201 1.00000
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