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Tb4Nd7Dy

Alexandria ALEX

Alex-ID: agm003669990 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Nd7Dy
Alex-ID
agm003669990
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.61
ų
Cell a
6.0231
Å
Cell b
9.8340
Å
Cell c
8.6670
Å
α angle
60.89
°
β angle
69.67
°
γ angle
72.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd7Dy
Tb
4.00 · 33.3%
Nd
7.00 · 58.3%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
0.2168
eV/atom
Corrected total energy
-53.9381
eV
Raw total energy
-53.9381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
19.5851
Total magnetisation
0.0523
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

TbNd3Dy4 Tb5Nd3 Nd

Computed at

2022-04-20 12:03:06.764813

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: agm003669990).

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 agm003669990
data_agm003669990
_cell_length_a     6.02308
_cell_length_b     9.83396
_cell_length_c     8.66699
_cell_angle_alpha  60.88590
_cell_angle_beta   69.66720
_cell_angle_gamma  72.16729
_cell_volume       414.60859
_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 0.57199 0.30272 0.55331 1.00000
  Tb2 Tb 0.42801 0.69728 0.44669 1.00000
  Tb3 Tb 0.67220 0.61136 0.04423 1.00000
  Tb4 Tb 0.32780 0.38864 0.95577 1.00000
  Nd1 Nd 0.78968 0.87990 0.54073 1.00000
  Nd2 Nd 0.21032 0.12010 0.45927 1.00000
  Nd3 Nd 0.08330 0.55671 0.27670 1.00000
  Nd4 Nd 0.91670 0.44329 0.72330 1.00000
  Nd5 Nd 0.20905 0.76959 0.81231 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.79095 0.23041 0.18769 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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