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TbNd2(DyY2)3

Alexandria ALEX

Alex-ID: agm017321568 · Space group: P-31m (#162)

Basic Information

Formula
TbNd2(DyY2)3
Alex-ID
agm017321568
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
388.48
ų
Cell a
6.2237
Å
Cell b
6.2237
Å
Cell c
11.5807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2(DyY2)3
Tb
1.00 · 8.3%
Nd
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-66.7514
eV
Raw total energy
-66.7514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
15.8755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Nd2Y7 TbNdY4 TbDy5 NdY2

Computed at

2025-02-26 06:02:06

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: agm017321568).

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 agm017321568
data_agm017321568
_cell_length_a     6.22373
_cell_length_b     6.22373
_cell_length_c     11.58072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.47869
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Dy1 Dy 0.66667 0.33333 0.50000 1.00000
  Dy2 Dy 0.33333 0.66667 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33266 0.00000 0.25220 1.00000
  Y2 Y 0.33266 0.33266 0.74780 1.00000
  Y3 Y 0.66734 0.00000 0.74780 1.00000
  Y4 Y 0.00000 0.33266 0.25220 1.00000
  Y5 Y 0.66734 0.66734 0.25220 1.00000
  Y6 Y 0.00000 0.66734 0.74780 1.00000
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