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TbTm6Sc

Alexandria ALEX

Alex-ID: agm003770646 · Space group: C2/m (#12)

Basic Information

Formula
TbTm6Sc
Alex-ID
agm003770646
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.48
ų
Cell a
6.5094
Å
Cell b
6.5094
Å
Cell c
9.2770
Å
α angle
110.23
°
β angle
110.23
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm6Sc
Tb
1.00 · 12.5%
Tm
6.00 · 75.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
0.2191
eV/atom
Corrected total energy
-36.0402
eV
Raw total energy
-36.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
12.4732
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC6_257_spg12

Decomposition

TbTm15 TbTm5 Sc

Computed at

2022-04-20 06:55:39.050937

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: agm003770646).

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 agm003770646
data_agm003770646
_cell_length_a     6.50944
_cell_length_b     6.50944
_cell_length_c     9.27697
_cell_angle_alpha  110.23098
_cell_angle_beta   110.23098
_cell_angle_gamma  121.06477
_cell_volume       239.48398
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.21688 0.21688 0.75248 1.00000
  Tm2 Tm 0.67618 0.22278 0.24571 1.00000
  Tm3 Tm 0.78312 0.78312 0.24752 1.00000
  Tm4 Tm 0.77722 0.32382 0.75429 1.00000
  Tm5 Tm 0.32382 0.77722 0.75429 1.00000
  Tm6 Tm 0.22278 0.67618 0.24571 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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