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Tb8Er2Pb

Alexandria ALEX

Alex-ID: agm003533935 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Er2Pb
Alex-ID
agm003533935
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.39
ų
Cell a
5.3501
Å
Cell b
8.2685
Å
Cell c
9.0258
Å
α angle
113.88
°
β angle
107.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Er2Pb
Tb
8.00 · 72.7%
Er
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.0171
eV/atom
Corrected total energy
-50.0806
eV
Raw total energy
-50.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
16.3137
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Tb5Er4 Tb5Er Tb5Pb3

Computed at

2022-03-18 08:45:26.776820

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: agm003533935).

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 agm003533935
data_agm003533935
_cell_length_a     5.35013
_cell_length_b     8.26849
_cell_length_c     9.02576
_cell_angle_alpha  113.87758
_cell_angle_beta   107.24039
_cell_angle_gamma  90.00000
_cell_volume       345.39365
_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 0.39270 0.56216 0.78540 1.00000
  Tb2 Tb 0.67220 0.90892 0.34440 1.00000
  Tb3 Tb 0.83828 0.79240 0.67656 1.00000
  Tb4 Tb 0.97977 0.27114 0.95955 1.00000
  Tb5 Tb 0.16172 0.20760 0.32344 1.00000
  Tb6 Tb 0.32780 0.09108 0.65560 1.00000
  Tb7 Tb 0.60730 0.43784 0.21460 1.00000
  Tb8 Tb 0.02023 0.72886 0.04046 1.00000
  Er1 Er 0.80207 0.35155 0.60413 1.00000
  Er2 Er 0.19793 0.64845 0.39587 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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