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Tb2Nd6Dy5

Alexandria ALEX

Alex-ID: agm005665153 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2Nd6Dy5
Alex-ID
agm005665153
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
880.41
ų
Cell a
3.6324
Å
Cell b
11.7537
Å
Cell c
20.6213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd6Dy5
Tb
4.00 · 15.4%
Nd
12.00 · 46.2%
Dy
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-119.1544
eV
Raw total energy
-119.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

TbNd3Dy4 Tb5Nd3 Nd

Computed at

2023-06-20 07:44:08.292835

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: agm005665153).

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 agm005665153
data_agm005665153
_cell_length_a     3.63242
_cell_length_b     11.75366
_cell_length_c     20.62132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.41016
_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 0.33312 0.28842 1.00000
  Tb2 Tb 0.00000 0.66688 0.71158 1.00000
  Tb3 Tb 0.00000 0.83312 0.21158 1.00000
  Tb4 Tb 0.00000 0.16688 0.78842 1.00000
  Nd1 Nd 0.00000 0.08190 0.36673 1.00000
  Nd2 Nd 0.00000 0.91810 0.63327 1.00000
  Nd3 Nd 0.00000 0.58190 0.13327 1.00000
  Nd4 Nd 0.00000 0.41810 0.86673 1.00000
  Nd5 Nd 0.50000 0.32547 0.13347 1.00000
  Nd6 Nd 0.50000 0.67453 0.86653 1.00000
  Nd7 Nd 0.50000 0.82547 0.36653 1.00000
  Nd8 Nd 0.50000 0.17453 0.63347 1.00000
  Nd9 Nd 0.00000 0.56009 0.42047 1.00000
  Nd10 Nd 0.00000 0.43991 0.57953 1.00000
  Nd11 Nd 0.00000 0.06009 0.07953 1.00000
  Nd12 Nd 0.00000 0.93991 0.92047 1.00000
  Dy1 Dy 0.50000 0.30138 0.44417 1.00000
  Dy2 Dy 0.50000 0.69862 0.55583 1.00000
  Dy3 Dy 0.50000 0.80138 0.05583 1.00000
  Dy4 Dy 0.50000 0.19862 0.94417 1.00000
  Dy5 Dy 0.50000 0.59198 0.27442 1.00000
  Dy6 Dy 0.50000 0.40802 0.72558 1.00000
  Dy7 Dy 0.50000 0.09198 0.22558 1.00000
  Dy8 Dy 0.50000 0.90802 0.77442 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
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