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Tb8(DyY)3

Alexandria ALEX

Alex-ID: agm005690919 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb8(DyY)3
Alex-ID
agm005690919
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.89
ų
Cell a
5.6135
Å
Cell b
9.6378
Å
Cell c
9.6378
Å
α angle
101.74
°
β angle
73.07
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(DyY)3
Tb
8.00 · 57.1%
Dy
3.00 · 21.4%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-68.7750
eV
Raw total energy
-68.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
19.6699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-06-29 11:34:20.445344

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: agm005690919).

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 agm005690919
data_agm005690919
_cell_length_a     5.61352
_cell_length_b     9.63777
_cell_length_c     9.63777
_cell_angle_alpha  101.74357
_cell_angle_beta   73.06793
_cell_angle_gamma  73.06793
_cell_volume       452.88975
_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 0.65879 0.11924 0.56320 1.00000
  Tb2 Tb 0.34121 0.88076 0.43680 1.00000
  Tb3 Tb 0.65879 0.56320 0.11924 1.00000
  Tb4 Tb 0.34121 0.43680 0.88076 1.00000
  Tb5 Tb 0.84033 0.76335 0.55597 1.00000
  Tb6 Tb 0.15967 0.23665 0.44403 1.00000
  Tb7 Tb 0.84033 0.55597 0.76335 1.00000
  Tb8 Tb 0.15967 0.44403 0.23665 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79668 0.20333 0.20333 1.00000
  Dy3 Dy 0.20332 0.79667 0.79667 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 1.00000 0.81916 0.18084 1.00000
  Y3 Y 0.00000 0.18084 0.81916 1.00000
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