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Tb12Nd5Dy

Alexandria ALEX

Alex-ID: agm062079005 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Nd5Dy
Alex-ID
agm062079005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.55
ų
Cell a
6.2408
Å
Cell b
6.2408
Å
Cell c
17.5962
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Nd5Dy
Tb
12.00 · 66.7%
Nd
5.00 · 27.8%
Dy
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-83.9300
eV
Raw total energy
-83.9300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
21.0711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_107_spg5

Decomposition

Tb5Dy Tb5Nd3 TbDy5

Computed at

2025-02-07 10:39:31

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: agm062079005).

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 agm062079005
data_agm062079005
_cell_length_a     6.24076
_cell_length_b     6.24076
_cell_length_c     17.59620
_cell_angle_alpha  86.61912
_cell_angle_beta   93.38088
_cell_angle_gamma  60.03054
_cell_volume       589.54688
_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 0.88963 0.11037 0.66935 1.00000
  Tb2 Tb 0.11037 0.88963 0.33065 1.00000
  Tb3 Tb 0.72372 0.27628 0.16665 1.00000
  Tb4 Tb 0.27628 0.72372 0.83335 1.00000
  Tb5 Tb 0.38757 0.94437 0.16662 1.00000
  Tb6 Tb 0.94437 0.38757 0.83338 1.00000
  Tb7 Tb 0.05563 0.61243 0.16662 1.00000
  Tb8 Tb 0.61243 0.05563 0.83338 1.00000
  Tb9 Tb 0.44359 0.22310 0.33049 1.00000
  Tb10 Tb 0.77690 0.55641 0.33049 1.00000
  Tb11 Tb 0.22310 0.44359 0.66951 1.00000
  Tb12 Tb 0.55641 0.77690 0.66951 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16690 0.16690 0.50000 1.00000
  Nd3 Nd 0.83310 0.83310 0.50000 1.00000
  Nd4 Nd 0.66666 0.66666 0.00000 1.00000
  Nd5 Nd 0.33334 0.33334 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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