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Tb3Tm2Sc

Alexandria ALEX

Alex-ID: agm012964993 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Tm2Sc
Alex-ID
agm012964993
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.33
ų
Cell a
9.2341
Å
Cell b
9.2341
Å
Cell c
9.8699
Å
α angle
57.72
°
β angle
122.28
°
γ angle
149.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm2Sc
Tb
6.00 · 50.0%
Tm
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-57.9173
eV
Raw total energy
-57.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
16.3391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1030_spg12

Decomposition

Tb5Tm4 Tb5Tm Sc

Computed at

2025-04-14 07:53:32

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: agm012964993).

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 agm012964993
data_agm012964993
_cell_length_a     9.23406
_cell_length_b     9.23406
_cell_length_c     9.86987
_cell_angle_alpha  57.72116
_cell_angle_beta   122.27884
_cell_angle_gamma  149.14543
_cell_volume       359.32612
_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 0.24804 0.75196 0.62289 1.00000
  Tb2 Tb 0.08322 0.91678 0.21153 1.00000
  Tb3 Tb 0.41665 0.58335 0.04470 1.00000
  Tb4 Tb 0.75196 0.24804 0.37711 1.00000
  Tb5 Tb 0.58335 0.41665 0.95530 1.00000
  Tb6 Tb 0.91678 0.08322 0.78847 1.00000
  Tm1 Tm 0.25114 0.74886 0.12671 1.00000
  Tm2 Tm 0.74886 0.25114 0.87329 1.00000
  Tm3 Tm 0.91860 0.08140 0.29781 1.00000
  Tm4 Tm 0.08140 0.91860 0.70219 1.00000
  Sc1 Sc 0.41839 0.58161 0.53962 1.00000
  Sc2 Sc 0.58161 0.41839 0.46038 1.00000
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