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Tb2NdDyY5

Alexandria ALEX

Alex-ID: agm005146488 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2NdDyY5
Alex-ID
agm005146488
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
592.42
ų
Cell a
8.8906
Å
Cell b
8.8906
Å
Cell c
9.7824
Å
α angle
117.03
°
β angle
117.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdDyY5
Tb
4.00 · 22.2%
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
0.2703
eV/atom
Corrected total energy
-97.0474
eV
Raw total energy
-97.0474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

TbNdY4 TbDy5 Tb5Dy DyY5

Computed at

2023-01-19 16:56:13.202572

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: agm005146488).

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 agm005146488
data_agm005146488
_cell_length_a     8.89064
_cell_length_b     8.89064
_cell_length_c     9.78240
_cell_angle_alpha  117.02764
_cell_angle_beta   117.02764
_cell_angle_gamma  90.00000
_cell_volume       592.42374
_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 0.11371 0.38629 0.00000 1.00000
  Tb2 Tb 0.61371 0.11371 1.00000 1.00000
  Tb3 Tb 0.38629 0.88629 0.00000 1.00000
  Tb4 Tb 0.88629 0.61371 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92782 0.42782 0.26702 1.00000
  Y2 Y 0.66080 0.16080 0.73298 1.00000
  Y3 Y 0.07218 0.57218 0.73298 1.00000
  Y4 Y 0.16080 0.07218 0.73298 1.00000
  Y5 Y 0.57218 0.66080 0.73298 1.00000
  Y6 Y 0.83920 0.92782 0.26702 1.00000
  Y7 Y 0.42782 0.33920 0.26702 1.00000
  Y8 Y 0.33920 0.83920 0.26702 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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