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TbDy4Y7

Alexandria ALEX

Alex-ID: agm003665568 · Space group: C2/m (#12)

Basic Information

Formula
TbDy4Y7
Alex-ID
agm003665568
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.57
ų
Cell a
5.8669
Å
Cell b
11.6294
Å
Cell c
6.7120
Å
α angle
83.27
°
β angle
64.08
°
γ angle
75.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy4Y7
Tb
1.00 · 8.3%
Dy
4.00 · 33.3%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2989
eV/atom
Formation energy
0.2942
eV/atom
Corrected total energy
-64.7580
eV
Raw total energy
-64.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7448
Total magnetisation
0.3614
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2022-04-20 18:44:39.270636

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: agm003665568).

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 agm003665568
data_agm003665568
_cell_length_a     5.86692
_cell_length_b     11.62941
_cell_length_c     6.71200
_cell_angle_alpha  83.27054
_cell_angle_beta   64.08437
_cell_angle_gamma  75.38961
_cell_volume       398.56709
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.63951 0.22479 0.49618 1.00000
  Dy2 Dy 0.36049 0.77521 0.50382 1.00000
  Dy3 Dy 0.76006 0.67857 0.80132 1.00000
  Dy4 Dy 0.23994 0.32143 0.19868 1.00000
  Y1 Y 0.78874 0.92333 0.49920 1.00000
  Y2 Y 0.21126 0.07667 0.50080 1.00000
  Y3 Y 0.06256 0.68096 0.19391 1.00000
  Y4 Y 0.93744 0.31904 0.80609 1.00000
  Y5 Y 0.36631 0.49985 0.76752 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63369 0.50015 0.23248 1.00000
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