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TbEr5Pd6

Alexandria ALEX

Alex-ID: agm006113080 · Space group: Immm (#71)

Basic Information

Formula
TbEr5Pd6
Alex-ID
agm006113080
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.72
ų
Cell a
4.9778
Å
Cell b
6.8281
Å
Cell c
8.5774
Å
α angle
113.45
°
β angle
106.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr5Pd6
Tb
1.00 · 8.3%
Pd
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.9130
eV/atom
Corrected total energy
-69.5591
eV
Raw total energy
-69.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.4026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErPd TbPd

Computed at

2023-09-03 02:58:28.083371

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: agm006113080).

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 agm006113080
data_agm006113080
_cell_length_a     4.97777
_cell_length_b     6.82805
_cell_length_c     8.57743
_cell_angle_alpha  113.45441
_cell_angle_beta   106.86750
_cell_angle_gamma  90.00105
_cell_volume       253.71531
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83167 0.58015 0.66314 1.00000
  Pd2 Pd 0.83146 0.08298 0.66314 1.00000
  Pd3 Pd 0.50004 0.74644 0.00000 1.00000
  Pd4 Pd 0.49996 0.25356 1.00000 1.00000
  Pd5 Pd 0.16854 0.91702 0.33686 1.00000
  Pd6 Pd 0.16833 0.41985 0.33686 1.00000
  Er1 Er 0.66689 0.16689 0.33378 1.00000
  Er2 Er 0.33335 0.33335 0.66670 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66665 0.66665 0.33330 1.00000
  Er5 Er 0.33311 0.83311 0.66622 1.00000
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