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Tb6ErSc2

Alexandria ALEX

Alex-ID: agm003481908 · Space group: C2/c (#15)

Basic Information

Formula
Tb6ErSc2
Alex-ID
agm003481908
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
546.86
ų
Cell a
6.5314
Å
Cell b
9.3144
Å
Cell c
9.3144
Å
α angle
88.06
°
β angle
79.23
°
γ angle
79.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ErSc2
Tb
12.00 · 66.7%
Er
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.1359
eV/atom
Corrected total energy
-87.5941
eV
Raw total energy
-87.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
19.9186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1439_spg15

Decomposition

Tb5Er Tb Sc

Computed at

2022-03-10 20:48:49.827566

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: agm003481908).

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 agm003481908
data_agm003481908
_cell_length_a     6.53143
_cell_length_b     9.31435
_cell_length_c     9.31435
_cell_angle_alpha  88.06115
_cell_angle_beta   79.22875
_cell_angle_gamma  79.22875
_cell_volume       546.85674
_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 0.50048 0.61658 0.32918 1.00000
  Tb2 Tb 0.99952 0.67082 0.38342 1.00000
  Tb3 Tb 0.49952 0.38342 0.67082 1.00000
  Tb4 Tb 0.00048 0.32918 0.61658 1.00000
  Tb5 Tb 0.73364 0.05003 0.46164 1.00000
  Tb6 Tb 0.76636 0.53836 0.94997 1.00000
  Tb7 Tb 0.26636 0.94997 0.53836 1.00000
  Tb8 Tb 0.23364 0.46164 0.05003 1.00000
  Tb9 Tb 0.31456 0.79158 0.96923 1.00000
  Tb10 Tb 0.18544 0.03077 0.20842 1.00000
  Tb11 Tb 0.68544 0.20842 0.03077 1.00000
  Tb12 Tb 0.81456 0.96923 0.79158 1.00000
  Er1 Er 0.25000 0.13917 0.86083 1.00000
  Er2 Er 0.75000 0.86083 0.13917 1.00000
  Sc1 Sc 0.12598 0.65520 0.71065 1.00000
  Sc2 Sc 0.37402 0.28935 0.34480 1.00000
  Sc3 Sc 0.87402 0.34480 0.28935 1.00000
  Sc4 Sc 0.62598 0.71065 0.65520 1.00000
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