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Tb2Nd4Dy

Alexandria ALEX

Alex-ID: agm005873591 · Space group: Fdd2 (#43)

Basic Information

Formula
Tb2Nd4Dy
Alex-ID
agm005873591
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
476.67
ų
Cell a
12.6083
Å
Cell b
12.6083
Å
Cell c
6.8441
Å
α angle
97.01
°
β angle
97.01
°
γ angle
150.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd4Dy
Tb
4.00 · 28.6%
Nd
8.00 · 57.1%
Dy
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-65.0384
eV
Raw total energy
-65.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

TbNd3Dy4 Tb5Nd3 Nd

Computed at

2023-10-14 00:08:28

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: agm005873591).

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 agm005873591
data_agm005873591
_cell_length_a     12.60834
_cell_length_b     12.60834
_cell_length_c     6.84406
_cell_angle_alpha  97.01432
_cell_angle_beta   97.01437
_cell_angle_gamma  150.15617
_cell_volume       476.67276
_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 0.62392 0.30449 0.45135 1.00000
  Tb2 Tb 0.92227 0.10288 0.04854 1.00000
  Tb3 Tb 0.10288 0.92227 0.54854 1.00000
  Tb4 Tb 0.30449 0.62392 0.95135 1.00000
  Nd1 Nd 0.71315 0.17574 0.86582 1.00000
  Nd2 Nd 0.17574 0.71315 0.36582 1.00000
  Nd3 Nd 0.18554 0.79521 0.89760 1.00000
  Nd4 Nd 0.79521 0.18554 0.39760 1.00000
  Nd5 Nd 0.03882 0.14832 0.60288 1.00000
  Nd6 Nd 0.56047 0.59794 0.13533 1.00000
  Nd7 Nd 0.59794 0.56047 0.63533 1.00000
  Nd8 Nd 0.14831 0.03882 0.10288 1.00000
  Dy1 Dy 0.42125 0.67125 0.49995 1.00000
  Dy2 Dy 0.67125 0.42125 0.99995 1.00000
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