Navigation

HEAS Data Platform · Materials Science Database

Tb4Dy4Y3

Alexandria ALEX

Alex-ID: agm009702907 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Dy4Y3
Alex-ID
agm009702907
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.23
ų
Cell a
20.5233
Å
Cell b
20.5233
Å
Cell c
3.5708
Å
α angle
74.85
°
β angle
74.85
°
γ angle
13.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy4Y3
Tb
4.00 · 36.4%
Dy
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-56.1294
eV
Raw total energy
-56.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2024-05-17 07:26:07.768522

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: agm009702907).

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 agm009702907
data_agm009702907
_cell_length_a     20.52325
_cell_length_b     20.52325
_cell_length_c     3.57084
_cell_angle_alpha  74.85354
_cell_angle_beta   74.85354
_cell_angle_gamma  13.96733
_cell_volume       350.22634
_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 0.09078 0.09078 0.72971 1.00000
  Tb2 Tb 0.27274 0.27274 0.18099 1.00000
  Tb3 Tb 0.72726 0.72726 0.81901 1.00000
  Tb4 Tb 0.90922 0.90922 0.27029 1.00000
  Dy1 Dy 0.54554 0.54554 0.36461 1.00000
  Dy2 Dy 0.45446 0.45446 0.63539 1.00000
  Dy3 Dy 0.81799 0.81799 0.54403 1.00000
  Dy4 Dy 0.18201 0.18201 0.45597 1.00000
  Y1 Y 0.63648 0.63648 0.09304 1.00000
  Y2 Y 0.36352 0.36352 0.90696 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
Get direct link