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TbDy5YSc2

Alexandria ALEX

Alex-ID: agm005152846 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbDy5YSc2
Alex-ID
agm005152846
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
556.98
ų
Cell a
5.5815
Å
Cell b
11.0754
Å
Cell c
9.3106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy5YSc2
Tb
2.00 · 11.1%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
0.1718
eV/atom
Corrected total energy
-90.4614
eV
Raw total energy
-90.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
27.9220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb5Dy DyY5 TbDy5 Sc

Computed at

2023-01-19 13:53:59.166463

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: agm005152846).

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 agm005152846
data_agm005152846
_cell_length_a     5.58148
_cell_length_b     11.07541
_cell_length_c     9.31058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.59447
_cell_volume       556.98279
_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 0.81427 0.62853 0.51800 1.00000
  Tb2 Tb 0.18573 0.37147 0.01800 1.00000
  Dy1 Dy 0.39164 0.78328 0.04615 1.00000
  Dy2 Dy 0.73521 0.47042 0.83415 1.00000
  Dy3 Dy 0.46829 0.93657 0.74888 1.00000
  Dy4 Dy 0.30666 0.61333 0.71984 1.00000
  Dy5 Dy 0.99017 0.98034 0.51532 1.00000
  Dy6 Dy 0.60836 0.21672 0.54615 1.00000
  Dy7 Dy 0.26479 0.52958 0.33415 1.00000
  Dy8 Dy 0.53171 0.06343 0.24888 1.00000
  Dy9 Dy 0.69334 0.38667 0.21984 1.00000
  Dy10 Dy 0.00983 0.01966 0.01532 1.00000
  Y1 Y 0.59811 0.19623 0.91952 1.00000
  Y2 Y 0.40189 0.80377 0.41952 1.00000
  Sc1 Sc 0.88671 0.77342 0.82398 1.00000
  Sc2 Sc 0.13816 0.27631 0.69813 1.00000
  Sc3 Sc 0.11329 0.22658 0.32398 1.00000
  Sc4 Sc 0.86184 0.72369 0.19813 1.00000
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