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Tb3DyY7

Alexandria ALEX

Alex-ID: agm005974752 · Space group: P2/m (#10)

Basic Information

Formula
Tb3DyY7
Alex-ID
agm005974752
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.01
ų
Cell a
8.8709
Å
Cell b
10.0645
Å
Cell c
5.5447
Å
α angle
89.99
°
β angle
128.69
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyY7
Tb
3.00 · 27.3%
Dy
1.00 · 9.1%
Y
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
0.1455
eV/atom
Corrected total energy
-62.1417
eV
Raw total energy
-62.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb2Y7 DyY5 Tb5Dy

Computed at

2023-08-13 00:18:23.529941

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: agm005974752).

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 agm005974752
data_agm005974752
_cell_length_a     8.87086
_cell_length_b     10.06446
_cell_length_c     5.54470
_cell_angle_alpha  89.99363
_cell_angle_beta   128.69074
_cell_angle_gamma  105.83872
_cell_volume       362.01001
_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 0.21918 0.99834 0.71943 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.78082 0.00166 0.28057 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91184 0.82989 0.91179 1.00000
  Y2 Y 0.81911 0.63739 0.31906 1.00000
  Y3 Y 0.64247 0.28890 0.14245 1.00000
  Y4 Y 0.35753 0.71110 0.85755 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.18089 0.36261 0.68094 1.00000
  Y7 Y 0.08816 0.17011 0.08821 1.00000
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