Navigation

HEAS Data Platform · Materials Science Database

Tb7DyY5

Alexandria ALEX

Alex-ID: agm006085232 · Space group: Imm2 (#44)

Basic Information

Formula
Tb7DyY5
Alex-ID
agm006085232
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
434.73
ų
Cell a
6.7133
Å
Cell b
8.7209
Å
Cell c
8.7209
Å
α angle
79.97
°
β angle
67.36
°
γ angle
67.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7DyY5
Tb
7.00 · 53.8%
Dy
1.00 · 7.7%
Y
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
0.2708
eV/atom
Corrected total energy
-65.8243
eV
Raw total energy
-65.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7760
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Tb2Y7 Tb5Y Tb5Dy

Computed at

2023-08-08 02:58:38.276235

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: agm006085232).

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 agm006085232
data_agm006085232
_cell_length_a     6.71328
_cell_length_b     8.72091
_cell_length_c     8.72091
_cell_angle_alpha  79.96729
_cell_angle_beta   67.36272
_cell_angle_gamma  67.36272
_cell_volume       434.73076
_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 0.57306 0.42694 0.42694 1.00000
  Tb2 Tb 0.26891 0.73109 0.73109 1.00000
  Tb3 Tb 0.01882 0.30870 0.65366 1.00000
  Tb4 Tb 0.01882 0.65366 0.30870 1.00000
  Tb5 Tb 0.26805 0.23195 0.23195 1.00000
  Tb6 Tb 0.51978 0.80886 0.15158 1.00000
  Tb7 Tb 0.51978 0.15158 0.80886 1.00000
  Dy1 Dy 0.96455 0.03545 0.03545 1.00000
  Y1 Y 0.53696 0.00462 0.45605 1.00000
  Y2 Y 0.00238 0.00462 0.45605 1.00000
  Y3 Y 0.53696 0.45605 0.00462 1.00000
  Y4 Y 0.00238 0.45605 0.00462 1.00000
  Y5 Y 0.76955 0.73045 0.73045 1.00000
Get direct link