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Tb6Nd2DyHo3

Alexandria ALEX

Alex-ID: agm024803090 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Nd2DyHo3
Alex-ID
agm024803090
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
385.08
ų
Cell a
6.2061
Å
Cell b
6.2061
Å
Cell c
11.5445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd2DyHo3
Tb
6.00 · 50.0%
Nd
2.00 · 16.7%
Dy
1.00 · 8.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-55.6376
eV
Raw total energy
-55.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
14.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_338_spg12

Decomposition

Tb2Ho TbNdHo4 TbDy5 Tb2Nd3Ho

Computed at

2025-03-29 17:07:27

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: agm024803090).

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 agm024803090
data_agm024803090
_cell_length_a     6.20613
_cell_length_b     6.20613
_cell_length_c     11.54447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.07606
_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 0.33206 0.33206 0.25267 1.00000
  Tb2 Tb 0.00000 0.33206 0.74733 1.00000
  Tb3 Tb 0.66794 0.66794 0.74733 1.00000
  Tb4 Tb 0.66794 0.00000 0.25267 1.00000
  Tb5 Tb 0.00000 0.66794 0.25267 1.00000
  Tb6 Tb 0.33206 0.00000 0.74733 1.00000
  Nd1 Nd 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.50000 1.00000
  Ho2 Ho 0.66667 0.33333 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
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