Navigation

HEAS Data Platform · Materials Science Database

Tb4Dy3Zr

Alexandria ALEX

Alex-ID: agm006046906 · Space group: Cmmm (#65)

Basic Information

Formula
Tb4Dy3Zr
Alex-ID
agm006046906
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
249.79
ų
Cell a
5.5727
Å
Cell b
3.4650
Å
Cell c
13.2331
Å
α angle
89.96
°
β angle
102.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy3Zr
Tb
4.00 · 50.0%
Zr
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
0.1899
eV/atom
Corrected total energy
-39.3693
eV
Raw total energy
-39.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9017
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_438_spg65

Decomposition

Tb5Dy TbDy5 Zr

Computed at

2023-10-09 11:56:03.777868

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: agm006046906).

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 agm006046906
data_agm006046906
_cell_length_a     5.57269
_cell_length_b     3.46499
_cell_length_c     13.23312
_cell_angle_alpha  89.95799
_cell_angle_beta   102.15507
_cell_angle_gamma  90.00000
_cell_volume       249.79417
_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 0.60016 0.50046 0.20032 1.00000
  Tb2 Tb 0.39984 0.49954 0.79968 1.00000
  Tb3 Tb 0.27799 0.49929 0.55599 1.00000
  Tb4 Tb 0.72201 0.50071 0.44401 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.84699 0.99923 0.69399 1.00000
  Dy3 Dy 0.15301 0.00077 0.30601 1.00000
Get direct link