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Tb2DyYEr5

Alexandria ALEX

Alex-ID: agm005154516 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2DyYEr5
Alex-ID
agm005154516
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
569.21
ų
Cell a
8.7162
Å
Cell b
8.7162
Å
Cell c
9.7016
Å
α angle
116.69
°
β angle
116.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyYEr5
Tb
4.00 · 22.2%
Dy
2.00 · 11.1%
Y
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2989
eV/atom
Formation energy
0.2930
eV/atom
Corrected total energy
-81.0174
eV
Raw total energy
-81.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

TbDy5 Tb2DyEr6 Y5Er Tb5Dy

Computed at

2023-01-26 03:44:20.829527

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: agm005154516).

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 agm005154516
data_agm005154516
_cell_length_a     8.71623
_cell_length_b     8.71623
_cell_length_c     9.70159
_cell_angle_alpha  116.69343
_cell_angle_beta   116.69343
_cell_angle_gamma  90.00000
_cell_volume       569.21038
_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 0.11519 0.38481 0.00000 1.00000
  Tb2 Tb 0.61519 0.11519 0.00000 1.00000
  Tb3 Tb 0.38481 0.88481 1.00000 1.00000
  Tb4 Tb 0.88481 0.61519 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.92874 0.42874 0.27092 1.00000
  Er2 Er 0.65782 0.15782 0.72908 1.00000
  Er3 Er 0.07126 0.57126 0.72908 1.00000
  Er4 Er 0.15782 0.07126 0.72908 1.00000
  Er5 Er 0.57126 0.65782 0.72908 1.00000
  Er6 Er 0.84218 0.92874 0.27092 1.00000
  Er7 Er 0.42874 0.34218 0.27092 1.00000
  Er8 Er 0.34218 0.84218 0.27092 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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