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Tm2Sc13

Alexandria ALEX

Alex-ID: agm007780908 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Sc13
Alex-ID
agm007780908
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.76
ų
Cell a
5.9958
Å
Cell b
8.7185
Å
Cell c
8.2370
Å
α angle
61.95
°
β angle
85.33
°
γ angle
87.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc13
Tm
2.00 · 13.3%
Sc
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-90.5289
eV
Raw total energy
-90.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_226_spg2

Decomposition

Sc Tm

Computed at

2024-03-07 18:17:37.456744

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: agm007780908).

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 agm007780908
data_agm007780908
_cell_length_a     5.99582
_cell_length_b     8.71847
_cell_length_c     8.23704
_cell_angle_alpha  61.95344
_cell_angle_beta   85.33445
_cell_angle_gamma  87.69668
_cell_volume       378.76070
_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 0.16385 0.78314 0.44205 1.00000
  Tm2 Tm 0.83615 0.21686 0.55795 1.00000
  Sc1 Sc 0.33431 0.60103 0.86922 1.00000
  Sc2 Sc 0.66569 0.39897 0.13078 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.66079 0.00139 0.32802 1.00000
  Sc5 Sc 0.33921 0.99861 0.67198 1.00000
  Sc6 Sc 0.99806 0.60144 0.19581 1.00000
  Sc7 Sc 0.00194 0.39856 0.80419 1.00000
  Sc8 Sc 0.66565 0.59986 0.53571 1.00000
  Sc9 Sc 0.33435 0.40014 0.46429 1.00000
  Sc10 Sc 0.50423 0.77673 0.11073 1.00000
  Sc11 Sc 0.49577 0.22327 0.88927 1.00000
  Sc12 Sc 0.17016 0.22689 0.21708 1.00000
  Sc13 Sc 0.82984 0.77311 0.78292 1.00000
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