Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy5Er

Alexandria ALEX

Alex-ID: agm018282934 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2Dy5Er
Alex-ID
agm018282934
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
997.38
ų
Cell a
7.1020
Å
Cell b
11.4369
Å
Cell c
12.2792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5Er
Tb
8.00 · 25.0%
Dy
20.00 · 62.5%
Er
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-147.2869
eV
Raw total energy
-147.2869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
40.5361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_967_spg55

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2024-12-06 09:38:21

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: agm018282934).

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 agm018282934
data_agm018282934
_cell_length_a     7.10201
_cell_length_b     11.43694
_cell_length_c     12.27921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       997.38163
_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 0.00000 0.24994 0.08282 1.00000
  Tb2 Tb 0.00000 0.75006 0.91718 1.00000
  Tb3 Tb 0.00000 0.74994 0.41718 1.00000
  Tb4 Tb 0.00000 0.25006 0.58282 1.00000
  Tb5 Tb 0.25069 0.50000 0.00000 1.00000
  Tb6 Tb 0.74931 0.00000 0.50000 1.00000
  Tb7 Tb 0.74931 0.50000 0.00000 1.00000
  Tb8 Tb 0.25069 0.00000 0.50000 1.00000
  Dy1 Dy 0.25056 0.24987 0.83327 1.00000
  Dy2 Dy 0.25056 0.75013 0.16673 1.00000
  Dy3 Dy 0.74944 0.74987 0.66673 1.00000
  Dy4 Dy 0.74944 0.25013 0.33327 1.00000
  Dy5 Dy 0.74944 0.75013 0.16673 1.00000
  Dy6 Dy 0.74944 0.24987 0.83327 1.00000
  Dy7 Dy 0.25056 0.25013 0.33327 1.00000
  Dy8 Dy 0.25056 0.74987 0.66673 1.00000
  Dy9 Dy 0.50000 0.99995 0.75025 1.00000
  Dy10 Dy 0.50000 0.00005 0.24975 1.00000
  Dy11 Dy 0.50000 0.49995 0.74975 1.00000
  Dy12 Dy 0.50000 0.50005 0.25025 1.00000
  Dy13 Dy 0.00000 0.99993 0.75018 1.00000
  Dy14 Dy 0.00000 0.00007 0.24982 1.00000
  Dy15 Dy 0.00000 0.49993 0.74982 1.00000
  Dy16 Dy 0.00000 0.50007 0.25018 1.00000
  Dy17 Dy 0.25064 0.00000 0.00000 1.00000
  Dy18 Dy 0.74936 0.50000 0.50000 1.00000
  Dy19 Dy 0.74936 0.00000 0.00000 1.00000
  Dy20 Dy 0.25064 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.25017 0.58376 1.00000
  Er2 Er 0.50000 0.74983 0.41624 1.00000
  Er3 Er 0.50000 0.75017 0.91624 1.00000
  Er4 Er 0.50000 0.24983 0.08376 1.00000
Get direct link