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Tb2In(Te2Pb)3

Alexandria ALEX

Alex-ID: agm004614833 · Space group: C2/m (#12)

Basic Information

Formula
Tb2In(Te2Pb)3
Alex-ID
agm004614833
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.43
ų
Cell a
4.4805
Å
Cell b
9.4118
Å
Cell c
10.1882
Å
α angle
103.22
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2In(Te2Pb)3
Tb
2.00 · 16.7%
In
1.00 · 8.3%
Te
6.00 · 50.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.6913
eV/atom
Corrected total energy
-50.3045
eV
Raw total energy
-50.3045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Tb2Te3 In TePb

Computed at

2022-06-27 13:32:33.977638

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: agm004614833).

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 agm004614833
data_agm004614833
_cell_length_a     4.48052
_cell_length_b     9.41185
_cell_length_c     10.18817
_cell_angle_alpha  103.22462
_cell_angle_beta   102.70249
_cell_angle_gamma  90.00000
_cell_volume       407.43243
_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 0.83176 0.65372 0.66353 1.00000
  Tb2 Tb 0.16824 0.34628 0.33647 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.32670 0.88742 0.65341 1.00000
  Te2 Te 0.67014 0.58175 0.34027 1.00000
  Te3 Te 0.67330 0.11258 0.34659 1.00000
  Te4 Te 0.00935 0.25780 0.01871 1.00000
  Te5 Te 0.99065 0.74220 0.98129 1.00000
  Te6 Te 0.32986 0.41825 0.65973 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.84099 0.15344 0.68198 1.00000
  Pb3 Pb 0.15901 0.84656 0.31802 1.00000
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