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Tb5DySc

Alexandria ALEX

Alex-ID: agm005757046 · Space group: C2/c (#15)

Basic Information

Formula
Tb5DySc
Alex-ID
agm005757046
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
440.49
ų
Cell a
6.5775
Å
Cell b
6.1594
Å
Cell c
12.9104
Å
α angle
94.32
°
β angle
90.00
°
γ angle
122.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5DySc
Tb
10.00 · 71.4%
Dy
2.00 · 14.3%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
0.2018
eV/atom
Corrected total energy
-65.3679
eV
Raw total energy
-65.3679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_360_spg15

Decomposition

Tb5Dy Sc

Computed at

2023-07-15 02:54:37.650861

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: agm005757046).

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 agm005757046
data_agm005757046
_cell_length_a     6.57746
_cell_length_b     6.15940
_cell_length_c     12.91037
_cell_angle_alpha  94.31664
_cell_angle_beta   89.99997
_cell_angle_gamma  122.27187
_cell_volume       440.48781
_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 0.20738 0.50729 0.15524 1.00000
  Tb2 Tb 0.71072 0.33710 0.57961 1.00000
  Tb3 Tb 0.29991 0.50729 0.65524 1.00000
  Tb4 Tb 0.19441 1.00000 0.25000 1.00000
  Tb5 Tb 0.37361 0.66290 0.92039 1.00000
  Tb6 Tb 0.62639 0.33710 0.07961 1.00000
  Tb7 Tb 0.80559 0.00000 0.75000 1.00000
  Tb8 Tb 0.70009 0.49271 0.34476 1.00000
  Tb9 Tb 0.28928 0.66290 0.42039 1.00000
  Tb10 Tb 0.79262 0.49271 0.84476 1.00000
  Dy1 Dy 0.72839 0.00000 0.25000 1.00000
  Dy2 Dy 0.27161 1.00000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
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