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Tb5Nd3Dy4

Alexandria ALEX

Alex-ID: agm005698124 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Nd3Dy4
Alex-ID
agm005698124
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.36
ų
Cell a
7.1657
Å
Cell b
11.3335
Å
Cell c
12.9221
Å
α angle
151.29
°
β angle
56.39
°
γ angle
129.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd3Dy4
Tb
5.00 · 41.7%
Nd
3.00 · 25.0%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-55.6822
eV
Raw total energy
-55.6822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
15.4147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

TbNd3Dy4 Tb5Nd3 TbDy5

Computed at

2023-06-29 12:31:27.966584

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: agm005698124).

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 agm005698124
data_agm005698124
_cell_length_a     7.16565
_cell_length_b     11.33346
_cell_length_c     12.92206
_cell_angle_alpha  151.29240
_cell_angle_beta   56.38569
_cell_angle_gamma  129.24935
_cell_volume       390.35622
_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 0.33293 0.66789 0.83465 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.74887 0.50135 0.00115 1.00000
  Tb4 Tb 0.25113 0.49865 0.99885 1.00000
  Tb5 Tb 0.66707 0.33211 0.16535 1.00000
  Nd1 Nd 0.58483 0.16787 0.33372 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41517 0.83213 0.66628 1.00000
  Dy1 Dy 0.91774 0.83453 0.66813 1.00000
  Dy2 Dy 0.83289 0.66650 0.83355 1.00000
  Dy3 Dy 0.16711 0.33350 0.16645 1.00000
  Dy4 Dy 0.08226 0.16547 0.33187 1.00000
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