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Tb2Nd3Dy5

Alexandria ALEX

Alex-ID: agm003345293 · Space group: Ibam (#72)

Basic Information

Formula
Tb2Nd3Dy5
Alex-ID
agm003345293
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
674.90
ų
Cell a
6.7036
Å
Cell b
11.0631
Å
Cell c
11.0631
Å
α angle
61.52
°
β angle
72.36
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Dy5
Tb
4.00 · 20.0%
Nd
6.00 · 30.0%
Dy
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-88.0350
eV
Raw total energy
-88.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
32.7875
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_100_spg72

Decomposition

TbNd3Dy4 Tb5Nd3 TbDy5

Computed at

2022-02-02 10:49:21.884024

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: agm003345293).

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 agm003345293
data_agm003345293
_cell_length_a     6.70364
_cell_length_b     11.06312
_cell_length_c     11.06312
_cell_angle_alpha  61.52385
_cell_angle_beta   72.36379
_cell_angle_gamma  72.36377
_cell_volume       674.89601
_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 0.02918 0.73483 0.20681 1.00000
  Tb2 Tb 0.97082 0.26517 0.79319 1.00000
  Tb3 Tb 0.52918 0.20681 0.73483 1.00000
  Tb4 Tb 0.47082 0.79319 0.26517 1.00000
  Nd1 Nd 0.25000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.00000 0.00000 1.00000
  Nd3 Nd 0.32772 0.46001 0.88455 1.00000
  Nd4 Nd 0.67228 0.53999 0.11545 1.00000
  Nd5 Nd 0.82772 0.88455 0.46001 1.00000
  Nd6 Nd 0.17228 0.11545 0.53999 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.75000 0.50000 0.50000 1.00000
  Dy3 Dy 0.43089 0.81911 0.81911 1.00000
  Dy4 Dy 0.06911 0.18089 0.18089 1.00000
  Dy5 Dy 0.56911 0.18089 0.18089 1.00000
  Dy6 Dy 0.93089 0.81911 0.81911 1.00000
  Dy7 Dy 0.16899 0.42383 0.23820 1.00000
  Dy8 Dy 0.83101 0.57617 0.76180 1.00000
  Dy9 Dy 0.66899 0.23820 0.42383 1.00000
  Dy10 Dy 0.33101 0.76180 0.57617 1.00000
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