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Tb6HgPd5

Alexandria ALEX

Alex-ID: agm003678036 · Space group: C2/m (#12)

Basic Information

Formula
Tb6HgPd5
Alex-ID
agm003678036
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.77
ų
Cell a
7.2474
Å
Cell b
7.3412
Å
Cell c
6.8778
Å
α angle
57.75
°
β angle
81.64
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HgPd5
Tb
6.00 · 50.0%
Hg
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.6741
eV/atom
Corrected total energy
-62.2088
eV
Raw total energy
-62.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
8.2333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

TbHg TbPd

Computed at

2022-04-10 01:08:31.600615

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: agm003678036).

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 agm003678036
data_agm003678036
_cell_length_a     7.24740
_cell_length_b     7.34121
_cell_length_c     6.87781
_cell_angle_alpha  57.74501
_cell_angle_beta   81.64341
_cell_angle_gamma  74.19769
_cell_volume       297.76623
_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 0.72053 0.09953 0.35715 1.00000
  Tb2 Tb 0.27947 0.54332 0.35715 1.00000
  Tb3 Tb 0.22091 0.29658 1.00000 1.00000
  Tb4 Tb 0.77909 0.70342 0.00000 1.00000
  Tb5 Tb 0.72053 0.45668 0.64285 1.00000
  Tb6 Tb 0.27947 0.90047 0.64285 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.13103 0.73795 1.00000
  Pd2 Pd 0.00000 0.30991 0.38018 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69009 0.61982 1.00000
  Pd5 Pd 0.50000 0.86897 0.26205 1.00000
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