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Tb2Er12Sc5

Alexandria ALEX

Alex-ID: agm003371237 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er12Sc5
Alex-ID
agm003371237
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
565.34
ų
Cell a
8.6270
Å
Cell b
9.0352
Å
Cell c
8.2563
Å
α angle
91.11
°
β angle
90.00
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er12Sc5
Tb
2.00 · 10.5%
Er
12.00 · 63.2%
Sc
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1480
eV/atom
Corrected total energy
-92.8645
eV
Raw total energy
-92.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8024
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_170_spg12

Decomposition

TbEr8 TbEr2 Sc

Computed at

2022-02-08 12:32:37.254854

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: agm003371237).

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 agm003371237
data_agm003371237
_cell_length_a     8.62697
_cell_length_b     9.03519
_cell_length_c     8.25627
_cell_angle_alpha  91.10546
_cell_angle_beta   90.00000
_cell_angle_gamma  118.51635
_cell_volume       565.33541
_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 0.78717 1.00000 1.00000 1.00000
  Tb2 Tb 0.21283 0.00000 0.00000 1.00000
  Er1 Er 0.83397 0.66794 0.12979 1.00000
  Er2 Er 0.01688 0.62485 0.77656 1.00000
  Er3 Er 0.60796 0.62485 0.77656 1.00000
  Er4 Er 0.18266 0.78088 0.38639 1.00000
  Er5 Er 0.59822 0.78088 0.38639 1.00000
  Er6 Er 0.44535 0.89070 0.72225 1.00000
  Er7 Er 0.55465 0.10930 0.27775 1.00000
  Er8 Er 0.81734 0.21912 0.61361 1.00000
  Er9 Er 0.40178 0.21912 0.61361 1.00000
  Er10 Er 0.98312 0.37515 0.22344 1.00000
  Er11 Er 0.39204 0.37515 0.22344 1.00000
  Er12 Er 0.16603 0.33206 0.87021 1.00000
  Sc1 Sc 0.24538 0.49076 0.54800 1.00000
  Sc2 Sc 0.35296 0.70593 0.05742 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.64704 0.29407 0.94258 1.00000
  Sc5 Sc 0.75462 0.50924 0.45200 1.00000
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