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Tb7(AgPd)2

Alexandria ALEX

Alex-ID: agm003323902 · Space group: Cmmm (#65)

Basic Information

Formula
Tb7(AgPd)2
Alex-ID
agm003323902
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
312.40
ų
Cell a
6.7611
Å
Cell b
7.2197
Å
Cell c
6.7611
Å
α angle
90.00
°
β angle
108.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(AgPd)2
Tb
7.00 · 63.6%
Ag
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
-0.2414
eV/atom
Corrected total energy
-51.1694
eV
Raw total energy
-51.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Tb2AgPd Tb4AgPd

Computed at

2022-01-26 09:18:15.256544

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: agm003323902).

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 agm003323902
data_agm003323902
_cell_length_a     6.76109
_cell_length_b     7.21972
_cell_length_c     6.76109
_cell_angle_alpha  89.99911
_cell_angle_beta   108.81410
_cell_angle_gamma  90.00089
_cell_volume       312.39624
_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 0.26161 0.50034 1.00000
  Tb2 Tb 0.50034 0.73839 0.99979 1.00000
  Tb3 Tb 0.00021 0.73839 0.49966 1.00000
  Tb4 Tb 0.49966 0.26161 0.00021 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50022 0.74423 0.49978 1.00000
  Tb7 Tb 0.49978 0.25577 0.50022 1.00000
  Ag1 Ag 0.82051 0.50000 0.82051 1.00000
  Ag2 Ag 0.17949 0.50000 0.17949 1.00000
  Pd1 Pd 0.71107 0.99998 0.28893 1.00000
  Pd2 Pd 0.28893 0.00002 0.71107 1.00000
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