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Tb6ErTm2

Alexandria ALEX

Alex-ID: agm003482976 · Space group: C2/c (#15)

Basic Information

Formula
Tb6ErTm2
Alex-ID
agm003482976
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.56
ų
Cell a
6.5272
Å
Cell b
9.4991
Å
Cell c
9.4991
Å
α angle
96.20
°
β angle
80.55
°
γ angle
80.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ErTm2
Tb
12.00 · 66.7%
Er
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
0.1138
eV/atom
Corrected total energy
-80.5514
eV
Raw total energy
-80.5514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.9852
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Tb5Tm Tb5Er ErTm5

Computed at

2022-03-11 01:05:51.048575

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: agm003482976).

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 agm003482976
data_agm003482976
_cell_length_a     6.52719
_cell_length_b     9.49906
_cell_length_c     9.49906
_cell_angle_alpha  96.20381
_cell_angle_beta   80.55408
_cell_angle_gamma  80.55408
_cell_volume       567.55632
_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 0.50350 0.64752 0.27976 1.00000
  Tb2 Tb 0.99650 0.72024 0.35248 1.00000
  Tb3 Tb 0.49650 0.35248 0.72024 1.00000
  Tb4 Tb 0.00350 0.27976 0.64752 1.00000
  Tb5 Tb 0.72493 0.06100 0.46103 1.00000
  Tb6 Tb 0.77507 0.53897 0.93900 1.00000
  Tb7 Tb 0.27507 0.93900 0.53897 1.00000
  Tb8 Tb 0.22493 0.46103 0.06100 1.00000
  Tb9 Tb 0.31645 0.77774 0.95380 1.00000
  Tb10 Tb 0.18355 0.04620 0.22226 1.00000
  Tb11 Tb 0.68355 0.22226 0.04620 1.00000
  Tb12 Tb 0.81645 0.95380 0.77774 1.00000
  Er1 Er 0.25000 0.11994 0.88006 1.00000
  Er2 Er 0.75000 0.88006 0.11994 1.00000
  Tm1 Tm 0.13369 0.61863 0.66429 1.00000
  Tm2 Tm 0.36631 0.33571 0.38137 1.00000
  Tm3 Tm 0.86631 0.38137 0.33571 1.00000
  Tm4 Tm 0.63369 0.66429 0.61863 1.00000
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