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Tb4Nd3Dy4

Alexandria ALEX

Alex-ID: agm005698141 · Space group: Immm (#71)

Basic Information

Formula
Tb4Nd3Dy4
Alex-ID
agm005698141
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.49
ų
Cell a
3.5495
Å
Cell b
11.3003
Å
Cell c
10.9932
Å
α angle
120.93
°
β angle
99.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Dy4
Tb
4.00 · 36.4%
Nd
3.00 · 27.3%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
0.1725
eV/atom
Corrected total energy
-49.3638
eV
Raw total energy
-49.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

TbNd3Dy4 Tb5Nd3 TbDy5

Computed at

2023-06-29 21:59:35.594335

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: agm005698141).

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 agm005698141
data_agm005698141
_cell_length_a     3.54952
_cell_length_b     11.30032
_cell_length_c     10.99317
_cell_angle_alpha  120.92872
_cell_angle_beta   99.29060
_cell_angle_gamma  90.00000
_cell_volume       371.48594
_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 0.67118 0.42886 0.34235 1.00000
  Tb2 Tb 0.32882 0.08651 0.65765 1.00000
  Tb3 Tb 0.32882 0.57114 0.65765 1.00000
  Tb4 Tb 0.67118 0.91349 0.34235 1.00000
  Nd1 Nd 0.89303 0.89303 0.78605 1.00000
  Nd2 Nd 0.10697 0.10697 0.21395 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.77945 0.27946 0.55891 1.00000
  Dy2 Dy 0.22055 0.72054 0.44109 1.00000
  Dy3 Dy 0.50000 0.78778 1.00000 1.00000
  Dy4 Dy 0.50000 0.21222 0.00000 1.00000
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