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Tm6Sc8Be

Alexandria ALEX

Alex-ID: agm072217907 · Space group: R-3 (#148)

Basic Information

Formula
Tm6Sc8Be
Alex-ID
agm072217907
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
391.37
ų
Cell a
7.6523
Å
Cell b
7.6523
Å
Cell c
7.6523
Å
α angle
71.54
°
β angle
71.54
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Sc8Be
Tm
6.00 · 40.0%
Sc
8.00 · 53.3%
Be
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-79.5964
eV
Raw total energy
-79.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.3633
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

ScBe5 Tm Sc

Computed at

2024-10-05 10:57:49.488766

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: agm072217907).

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 agm072217907
data_agm072217907
_cell_length_a     7.65234
_cell_length_b     7.65234
_cell_length_c     7.65234
_cell_angle_alpha  71.54471
_cell_angle_beta   71.54471
_cell_angle_gamma  71.54471
_cell_volume       391.37209
_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 0.82750 0.55044 0.38422 1.00000
  Tm2 Tm 0.55044 0.38422 0.82750 1.00000
  Tm3 Tm 0.38422 0.82750 0.55044 1.00000
  Tm4 Tm 0.17250 0.44956 0.61578 1.00000
  Tm5 Tm 0.44956 0.61578 0.17250 1.00000
  Tm6 Tm 0.61578 0.17250 0.44956 1.00000
  Sc1 Sc 0.75557 0.75557 0.75557 1.00000
  Sc2 Sc 0.24443 0.24443 0.24443 1.00000
  Sc3 Sc 0.10709 0.66422 0.95872 1.00000
  Sc4 Sc 0.66422 0.95872 0.10709 1.00000
  Sc5 Sc 0.95872 0.10709 0.66422 1.00000
  Sc6 Sc 0.89291 0.33578 0.04128 1.00000
  Sc7 Sc 0.33578 0.04128 0.89291 1.00000
  Sc8 Sc 0.04128 0.89291 0.33578 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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