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Tb2DySc2

Alexandria ALEX

Alex-ID: agm005822751 · Space group: Imma (#74)

Basic Information

Formula
Tb2DySc2
Alex-ID
agm005822751
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
298.75
ų
Cell a
9.4198
Å
Cell b
5.6176
Å
Cell c
7.8690
Å
α angle
69.12
°
β angle
126.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DySc2
Tb
4.00 · 40.0%
Dy
2.00 · 20.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
0.1889
eV/atom
Corrected total energy
-51.1739
eV
Raw total energy
-51.1739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.9932
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_2474_spg74

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2023-08-04 08:11:22.707554

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: agm005822751).

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 agm005822751
data_agm005822751
_cell_length_a     9.41985
_cell_length_b     5.61762
_cell_length_c     7.86899
_cell_angle_alpha  69.12058
_cell_angle_beta   126.76560
_cell_angle_gamma  90.00000
_cell_volume       298.74607
_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 0.41459 0.92469 0.65213 1.00000
  Tb2 Tb 0.76246 0.57531 0.34787 1.00000
  Tb3 Tb 0.58541 0.07531 0.34787 1.00000
  Tb4 Tb 0.23754 0.42469 0.65213 1.00000
  Dy1 Dy 0.89499 0.75000 1.00000 1.00000
  Dy2 Dy 0.10501 0.25000 0.00000 1.00000
  Sc1 Sc 0.66690 0.38606 0.72811 1.00000
  Sc2 Sc 0.06120 0.88606 0.72811 1.00000
  Sc3 Sc 0.33310 0.61394 0.27189 1.00000
  Sc4 Sc 0.93880 0.11394 0.27189 1.00000
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