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TbNd4Dy7

Alexandria ALEX

Alex-ID: agm003669993 · Space group: C2/m (#12)

Basic Information

Formula
TbNd4Dy7
Alex-ID
agm003669993
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.62
ų
Cell a
5.9374
Å
Cell b
11.7106
Å
Cell c
6.7485
Å
α angle
83.62
°
β angle
63.90
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd4Dy7
Tb
1.00 · 8.3%
Nd
4.00 · 33.3%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2709
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-52.7463
eV
Raw total energy
-52.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
19.9821
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd3Dy5 TbNd3Dy4 TbDy5

Computed at

2022-04-20 12:03:49.480051

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: agm003669993).

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 agm003669993
data_agm003669993
_cell_length_a     5.93738
_cell_length_b     11.71059
_cell_length_c     6.74849
_cell_angle_alpha  83.61538
_cell_angle_beta   63.90222
_cell_angle_gamma  75.31498
_cell_volume       407.61960
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.63930 0.22268 0.49871 1.00000
  Nd2 Nd 0.36070 0.77732 0.50129 1.00000
  Nd3 Nd 0.77529 0.66800 0.78141 1.00000
  Nd4 Nd 0.22471 0.33200 0.21859 1.00000
  Dy1 Dy 0.78836 0.92351 0.49977 1.00000
  Dy2 Dy 0.21164 0.07649 0.50023 1.00000
  Dy3 Dy 0.06832 0.68695 0.17641 1.00000
  Dy4 Dy 0.93168 0.31305 0.82359 1.00000
  Dy5 Dy 0.36804 0.49556 0.76837 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63196 0.50444 0.23163 1.00000
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