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Tb2(DySc)5

Alexandria ALEX

Alex-ID: agm005667250 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(DySc)5
Alex-ID
agm005667250
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.56
ų
Cell a
5.4109
Å
Cell b
11.4368
Å
Cell c
6.3625
Å
α angle
93.33
°
β angle
64.84
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(DySc)5
Tb
2.00 · 16.7%
Dy
5.00 · 41.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-62.9733
eV
Raw total energy
-62.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.5454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2023-06-19 07:46:03.626948

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: agm005667250).

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 agm005667250
data_agm005667250
_cell_length_a     5.41086
_cell_length_b     11.43683
_cell_length_c     6.36251
_cell_angle_alpha  93.33367
_cell_angle_beta   64.83575
_cell_angle_gamma  76.31672
_cell_volume       340.56190
_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 0.32772 0.45838 0.88618 1.00000
  Tb2 Tb 0.67228 0.54162 0.11382 1.00000
  Dy1 Dy 0.66615 0.29168 0.37602 1.00000
  Dy2 Dy 0.00976 0.24298 0.73750 1.00000
  Dy3 Dy 0.99024 0.75702 0.26250 1.00000
  Dy4 Dy 0.33385 0.70832 0.62398 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.65818 0.80017 0.88348 1.00000
  Sc3 Sc 0.33091 0.96118 0.37700 1.00000
  Sc4 Sc 0.66909 0.03882 0.62300 1.00000
  Sc5 Sc 0.34182 0.19983 0.11652 1.00000
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