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Tb7Dy2Y3

Alexandria ALEX

Alex-ID: agm024757623 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Dy2Y3
Alex-ID
agm024757623
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.71
ų
Cell a
17.3335
Å
Cell b
17.3335
Å
Cell c
6.1796
Å
α angle
86.56
°
β angle
93.44
°
γ angle
168.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Dy2Y3
Tb
7.00 · 58.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-60.8810
eV
Raw total energy
-60.8810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.4273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_277_spg10

Decomposition

DyY5 Tb5Dy

Computed at

2025-01-19 12:29:02

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: agm024757623).

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 agm024757623
data_agm024757623
_cell_length_a     17.33355
_cell_length_b     17.33355
_cell_length_c     6.17961
_cell_angle_alpha  86.55821
_cell_angle_beta   93.44179
_cell_angle_gamma  168.08259
_cell_volume       382.70710
_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 0.24973 0.75027 0.25114 1.00000
  Tb2 Tb 0.75027 0.24973 0.74886 1.00000
  Tb3 Tb 0.58382 0.41618 0.69294 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.41618 0.58382 0.30706 1.00000
  Tb6 Tb 0.91581 0.08419 0.80399 1.00000
  Tb7 Tb 0.08419 0.91581 0.19601 1.00000
  Dy1 Dy 0.66684 0.33316 0.38838 1.00000
  Dy2 Dy 0.33316 0.66684 0.61162 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16683 0.83317 0.88729 1.00000
  Y3 Y 0.83317 0.16683 0.11271 1.00000
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