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Tb3Tm9Sc2

Alexandria ALEX

Alex-ID: agm012632865 · Space group: P1 (#1)

Basic Information

Formula
Tb3Tm9Sc2
Alex-ID
agm012632865
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.79
ų
Cell a
6.0086
Å
Cell b
6.9473
Å
Cell c
10.9734
Å
α angle
71.56
°
β angle
79.43
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm9Sc2
Tb
3.00 · 21.4%
Tm
9.00 · 64.3%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-66.2817
eV
Raw total energy
-66.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
20.8122
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C9_501_spg2

Decomposition

Tb5Tm4 TbTm5 Sc

Computed at

2024-06-24 11:18:23.586238

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: agm012632865).

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 agm012632865
data_agm012632865
_cell_length_a     6.00863
_cell_length_b     6.94727
_cell_length_c     10.97342
_cell_angle_alpha  71.56030
_cell_angle_beta   79.42522
_cell_angle_gamma  73.16293
_cell_volume       413.78735
_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 0.28442 0.89497 0.10706 1.00000
  Tb2 Tb 0.71439 0.46369 0.24963 1.00000
  Tb3 Tb 0.00409 0.67674 0.67971 1.00000
  Tm1 Tm 0.14441 0.03504 0.39185 1.00000
  Tm2 Tm 0.85713 0.31991 0.96415 1.00000
  Tm3 Tm 0.85230 0.82471 0.96473 1.00000
  Tm4 Tm 0.99921 0.17889 0.67968 1.00000
  Tm5 Tm 0.13903 0.53718 0.39285 1.00000
  Tm6 Tm 0.42918 0.75027 0.82150 1.00000
  Tm7 Tm 0.29021 0.39004 0.10588 1.00000
  Tm8 Tm 0.57104 0.60691 0.53620 1.00000
  Tm9 Tm 0.57150 0.10692 0.53619 1.00000
  Sc1 Sc 0.71447 0.96498 0.24961 1.00000
  Sc2 Sc 0.42863 0.24975 0.82097 1.00000
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