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Tb2Y5Pb2

Alexandria ALEX

Alex-ID: agm009757982 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y5Pb2
Alex-ID
agm009757982
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.26
ų
Cell a
7.4484
Å
Cell b
7.4484
Å
Cell c
8.1841
Å
α angle
74.59
°
β angle
74.59
°
γ angle
39.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y5Pb2
Tb
2.00 · 22.2%
Y
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-51.1890
eV
Raw total energy
-51.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0898
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B2C5_268_spg12

Decomposition

Tb2Y7 Tb5Y Y5Pb3

Computed at

2024-06-06 12:00:43.476003

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: agm009757982).

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 agm009757982
data_agm009757982
_cell_length_a     7.44843
_cell_length_b     7.44843
_cell_length_c     8.18412
_cell_angle_alpha  74.58687
_cell_angle_beta   74.58687
_cell_angle_gamma  39.36253
_cell_volume       276.25874
_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 0.57017 0.57017 0.66031 1.00000
  Tb2 Tb 0.42983 0.42983 0.33969 1.00000
  Y1 Y 0.33678 0.33678 0.97087 1.00000
  Y2 Y 0.66322 0.66322 0.02913 1.00000
  Y3 Y 0.12559 0.12559 0.34860 1.00000
  Y4 Y 0.87441 0.87441 0.65140 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.21336 0.21336 0.70103 1.00000
  Pb2 Pb 0.78664 0.78664 0.29897 1.00000
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