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Tb(Er2Tm)6

Alexandria ALEX

Alex-ID: agm006104151 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb(Er2Tm)6
Alex-ID
agm006104151
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
631.77
ų
Cell a
9.1765
Å
Cell b
9.1765
Å
Cell c
9.1765
Å
α angle
107.65
°
β angle
107.65
°
γ angle
107.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er2Tm)6
Tb
1.00 · 5.3%
Er
12.00 · 63.2%
Tm
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4573
eV/atom
Formation energy
0.4488
eV/atom
Corrected total energy
-77.6885
eV
Raw total energy
-77.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8017
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Er2Tm Tb3(Er2Tm)2

Computed at

2023-08-30 02:15:32.671158

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: agm006104151).

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 agm006104151
data_agm006104151
_cell_length_a     9.17653
_cell_length_b     9.17653
_cell_length_c     9.17653
_cell_angle_alpha  107.65115
_cell_angle_beta   107.65115
_cell_angle_gamma  107.65116
_cell_volume       631.76829
_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
  Er1 Er 0.88871 0.11129 0.50000 1.00000
  Er2 Er 0.35663 0.13512 0.35663 1.00000
  Er3 Er 0.35663 0.35663 0.13512 1.00000
  Er4 Er 0.86488 0.64337 0.64337 1.00000
  Er5 Er 0.64337 0.64337 0.86488 1.00000
  Er6 Er 0.64337 0.86488 0.64337 1.00000
  Er7 Er 0.50000 0.88871 0.11129 1.00000
  Er8 Er 0.11129 0.50000 0.88871 1.00000
  Er9 Er 0.11129 0.88871 0.50000 1.00000
  Er10 Er 0.50000 0.11129 0.88871 1.00000
  Er11 Er 0.88871 0.50000 0.11129 1.00000
  Er12 Er 0.13512 0.35663 0.35663 1.00000
  Tm1 Tm 0.68633 0.27230 0.68633 1.00000
  Tm2 Tm 0.68633 0.68633 0.27230 1.00000
  Tm3 Tm 0.27230 0.68633 0.68633 1.00000
  Tm4 Tm 0.31367 0.31367 0.72770 1.00000
  Tm5 Tm 0.31367 0.72770 0.31367 1.00000
  Tm6 Tm 0.72770 0.31367 0.31367 1.00000
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