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Tb2HoEr6

Alexandria ALEX

Alex-ID: agm003483097 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tb2HoEr6
Alex-ID
agm003483097
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
551.25
ų
Cell a
4.9741
Å
Cell b
10.5273
Å
Cell c
10.5273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoEr6
Tb
4.00 · 22.2%
Ho
2.00 · 11.1%
Er
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-82.0386
eV
Raw total energy
-82.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.4586
Total magnetisation
-0.0085
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Tb2HoEr6

Computed at

2022-03-11 01:02:33.781594

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: agm003483097).

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 agm003483097
data_agm003483097
_cell_length_a     4.97412
_cell_length_b     10.52734
_cell_length_c     10.52729
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00172
_cell_angle_gamma  90.00003
_cell_volume       551.25321
_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 0.00003 0.33350 0.83350 1.00000
  Tb2 Tb 0.49997 0.83337 0.66657 1.00000
  Tb3 Tb 0.50003 0.16663 0.33343 1.00000
  Tb4 Tb 0.99997 0.66650 0.16650 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.99996 0.00039 0.16626 1.00000
  Er2 Er 0.99992 0.66624 0.50036 1.00000
  Er3 Er 0.99995 0.66689 0.83302 1.00000
  Er4 Er 0.50006 0.16700 0.66703 1.00000
  Er5 Er 0.50008 0.16636 0.99966 1.00000
  Er6 Er 0.50004 0.50037 0.33368 1.00000
  Er7 Er 0.00004 0.99961 0.83374 1.00000
  Er8 Er 0.00008 0.33376 0.49964 1.00000
  Er9 Er 0.00005 0.33311 0.16698 1.00000
  Er10 Er 0.49994 0.83300 0.33297 1.00000
  Er11 Er 0.49992 0.83364 0.00034 1.00000
  Er12 Er 0.49996 0.49963 0.66632 1.00000
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