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TmSc5Sb3

Alexandria ALEX

Alex-ID: agm005975136 · Space group: P6_3/mcm (#193)

Basic Information

Formula
TmSc5Sb3
Alex-ID
agm005975136
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
411.80
ų
Cell a
6.1773
Å
Cell b
8.7732
Å
Cell c
8.7738
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc5Sb3
Tm
2.00 · 11.1%
Sc
10.00 · 55.6%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.6365
eV/atom
Corrected total energy
-108.4503
eV
Raw total energy
-108.4503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0980
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

TmScSb Sc2Sb

Computed at

2023-08-05 21:07:26.504303

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: agm005975136).

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 agm005975136
data_agm005975136
_cell_length_a     6.17732
_cell_length_b     8.77324
_cell_length_c     8.77379
_cell_angle_alpha  119.99792
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       411.80089
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 1.00000 0.66667 0.33334 1.00000
  Sc2 Sc 0.50000 0.33333 0.66666 1.00000
  Sc3 Sc 0.00000 0.33333 0.66666 1.00000
  Sc4 Sc 0.50000 0.66667 0.33334 1.00000
  Sc5 Sc 0.75000 0.66452 0.66460 1.00000
  Sc6 Sc 0.75000 0.99992 0.33540 1.00000
  Sc7 Sc 0.75000 0.33533 0.00000 1.00000
  Sc8 Sc 0.25000 0.33548 0.33540 1.00000
  Sc9 Sc 0.25000 0.00008 0.66460 1.00000
  Sc10 Sc 0.25000 0.66467 1.00000 1.00000
  Sb1 Sb 0.75000 0.33507 0.33513 1.00000
  Sb2 Sb 0.75000 0.99993 0.66487 1.00000
  Sb3 Sb 0.75000 0.66483 0.00000 1.00000
  Sb4 Sb 0.25000 0.66493 0.66487 1.00000
  Sb5 Sb 0.25000 0.00007 0.33513 1.00000
  Sb6 Sb 0.25000 0.33517 1.00000 1.00000
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