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Tb2ErTm6

Alexandria ALEX

Alex-ID: agm032024926 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ErTm6
Alex-ID
agm032024926
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.24
ų
Cell a
9.3632
Å
Cell b
9.3632
Å
Cell c
9.3654
Å
α angle
64.51
°
β angle
115.49
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErTm6
Tb
2.00 · 22.2%
Er
1.00 · 11.1%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-40.6497
eV
Raw total energy
-40.6497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_48_spg2

Decomposition

Tb5Tm Tb5Tm4 ErTm5

Computed at

2024-12-09 20:15:58

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: agm032024926).

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 agm032024926
data_agm032024926
_cell_length_a     9.36321
_cell_length_b     9.36321
_cell_length_c     9.36544
_cell_angle_alpha  64.50971
_cell_angle_beta   115.49029
_cell_angle_gamma  158.27055
_cell_volume       273.23724
_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 0.85216 0.14784 0.83404 1.00000
  Tb2 Tb 0.14784 0.85216 0.16596 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.33345 0.66655 0.49871 1.00000
  Tm2 Tm 0.66655 0.33345 0.50129 1.00000
  Tm3 Tm 0.81483 0.18517 0.16608 1.00000
  Tm4 Tm 0.18517 0.81483 0.83392 1.00000
  Tm5 Tm 0.51874 0.48126 0.83265 1.00000
  Tm6 Tm 0.48126 0.51874 0.16735 1.00000
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