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Tm(ScSb)3

Alexandria ALEX

Alex-ID: agm003549486 · Space group: R-3 (#148)

Basic Information

Formula
Tm(ScSb)3
Alex-ID
agm003549486
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
374.82
ų
Cell a
8.5716
Å
Cell b
8.5716
Å
Cell c
7.6936
Å
α angle
56.15
°
β angle
56.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ScSb)3
Tm
2.00 · 14.3%
Sc
6.00 · 42.9%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.7871
eV/atom
Corrected total energy
-82.6859
eV
Raw total energy
-82.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.2678
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Sc5Sb3 ScSb TmSb

Computed at

2022-04-04 07:08:36.577908

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: agm003549486).

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 agm003549486
data_agm003549486
_cell_length_a     8.57156
_cell_length_b     8.57156
_cell_length_c     7.69357
_cell_angle_alpha  56.14726
_cell_angle_beta   56.14726
_cell_angle_gamma  60.00000
_cell_volume       374.81599
_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
  Tm1 Tm 0.33481 0.33481 0.99557 1.00000
  Tm2 Tm 0.66519 0.66519 0.00443 1.00000
  Sc1 Sc 0.34212 0.81763 0.75982 1.00000
  Sc2 Sc 0.81763 0.08043 0.75982 1.00000
  Sc3 Sc 0.08043 0.34212 0.75982 1.00000
  Sc4 Sc 0.91957 0.65788 0.24018 1.00000
  Sc5 Sc 0.18237 0.91957 0.24018 1.00000
  Sc6 Sc 0.65788 0.18237 0.24018 1.00000
  Sb1 Sb 0.29547 0.52862 0.25891 1.00000
  Sb2 Sb 0.91701 0.29547 0.25891 1.00000
  Sb3 Sb 0.52862 0.91701 0.25891 1.00000
  Sb4 Sb 0.47138 0.08299 0.74109 1.00000
  Sb5 Sb 0.08299 0.70453 0.74109 1.00000
  Sb6 Sb 0.70453 0.47138 0.74109 1.00000
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