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Tb6Sc8Be

Alexandria ALEX

Alex-ID: agm072993487 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Sc8Be
Alex-ID
agm072993487
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
400.18
ų
Cell a
7.7065
Å
Cell b
7.7065
Å
Cell c
7.7065
Å
α angle
71.62
°
β angle
71.62
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sc8Be
Tb
6.00 · 40.0%
Sc
8.00 · 53.3%
Be
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
0.1022
eV/atom
Corrected total energy
-80.6393
eV
Raw total energy
-80.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.7480
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

ScBe5 Tb Sc

Computed at

2024-10-05 10:58:39.125178

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: agm072993487).

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 agm072993487
data_agm072993487
_cell_length_a     7.70645
_cell_length_b     7.70645
_cell_length_c     7.70645
_cell_angle_alpha  71.62434
_cell_angle_beta   71.62434
_cell_angle_gamma  71.62434
_cell_volume       400.18169
_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 0.82802 0.55136 0.38351 1.00000
  Tb2 Tb 0.55136 0.38351 0.82802 1.00000
  Tb3 Tb 0.38351 0.82802 0.55136 1.00000
  Tb4 Tb 0.17198 0.44864 0.61649 1.00000
  Tb5 Tb 0.44864 0.61649 0.17198 1.00000
  Tb6 Tb 0.61649 0.17198 0.44864 1.00000
  Sc1 Sc 0.75604 0.75604 0.75604 1.00000
  Sc2 Sc 0.24396 0.24396 0.24396 1.00000
  Sc3 Sc 0.10537 0.66476 0.95842 1.00000
  Sc4 Sc 0.66476 0.95842 0.10537 1.00000
  Sc5 Sc 0.95842 0.10537 0.66476 1.00000
  Sc6 Sc 0.89463 0.33524 0.04158 1.00000
  Sc7 Sc 0.33524 0.04158 0.89463 1.00000
  Sc8 Sc 0.04158 0.89463 0.33524 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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