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TbTm2Pb3

Alexandria ALEX

Alex-ID: agm005664036 · Space group: C2/c (#15)

Basic Information

Formula
TbTm2Pb3
Alex-ID
agm005664036
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.82
ų
Cell a
6.3675
Å
Cell b
6.3678
Å
Cell c
8.9905
Å
α angle
110.74
°
β angle
100.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm2Pb3
Tb
2.00 · 16.7%
Tm
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.4684
eV/atom
Corrected total energy
-55.0211
eV
Raw total energy
-55.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.7158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1034_spg15

Decomposition

TbPb2 Tb2Tm3Pb4 TmPb

Computed at

2023-08-25 05:30:15.913862

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: agm005664036).

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 agm005664036
data_agm005664036
_cell_length_a     6.36746
_cell_length_b     6.36776
_cell_length_c     8.99046
_cell_angle_alpha  110.74031
_cell_angle_beta   100.13402
_cell_angle_gamma  89.99885
_cell_volume       334.82013
_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 0.75000 0.12673 1.00000 1.00000
  Tb2 Tb 0.25000 0.87327 0.00000 1.00000
  Tm1 Tm 0.58085 0.54241 0.33306 1.00000
  Tm2 Tm 0.08085 0.79065 0.33305 1.00000
  Tm3 Tm 0.91915 0.20935 0.66694 1.00000
  Tm4 Tm 0.41915 0.45759 0.66694 1.00000
  Pb1 Pb 0.25000 0.37436 0.00000 1.00000
  Pb2 Pb 0.75000 0.62564 1.00000 1.00000
  Pb3 Pb 0.08514 0.29180 0.33588 1.00000
  Pb4 Pb 0.41486 0.95592 0.66412 1.00000
  Pb5 Pb 0.58514 0.04408 0.33588 1.00000
  Pb6 Pb 0.91486 0.70820 0.66412 1.00000
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