Navigation

HEAS Data Platform · Materials Science Database

Tb7(InPb)2

Alexandria ALEX

Alex-ID: agm003325317 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb7(InPb)2
Alex-ID
agm003325317
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
354.50
ų
Cell a
6.9194
Å
Cell b
7.7900
Å
Cell c
6.9194
Å
α angle
90.00
°
β angle
108.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(InPb)2
Tb
7.00 · 63.6%
In
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3324
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-46.6819
eV
Raw total energy
-46.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5329
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Tb5In4 Tb2In Tb5Pb3

Computed at

2022-01-24 19:55:37.933451

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: agm003325317).

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 agm003325317
data_agm003325317
_cell_length_a     6.91941
_cell_length_b     7.79005
_cell_length_c     6.91941
_cell_angle_alpha  89.99969
_cell_angle_beta   108.10733
_cell_angle_gamma  90.00031
_cell_volume       354.50234
_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 0.99979 0.28948 0.50034 1.00000
  Tb2 Tb 0.50034 0.71052 0.99979 1.00000
  Tb3 Tb 0.00021 0.71052 0.49966 1.00000
  Tb4 Tb 0.49966 0.28948 0.00021 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50022 0.72570 0.49978 1.00000
  Tb7 Tb 0.49978 0.27430 0.50022 1.00000
  In1 In 0.82522 0.50000 0.82522 1.00000
  In2 In 0.17478 0.50000 0.17478 1.00000
  Pb1 Pb 0.70507 0.99998 0.29493 1.00000
  Pb2 Pb 0.29493 0.00002 0.70507 1.00000
Get direct link