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Tb6NdDy2Mg

Alexandria ALEX

Alex-ID: agm004980901 · Space group: C2/c (#15)

Basic Information

Formula
Tb6NdDy2Mg
Alex-ID
agm004980901
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.32
ų
Cell a
6.6319
Å
Cell b
10.9004
Å
Cell c
10.9004
Å
α angle
125.25
°
β angle
86.07
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NdDy2Mg
Tb
12.00 · 60.0%
Nd
2.00 · 10.0%
Dy
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-84.4342
eV
Raw total energy
-84.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6044
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D6_1643_spg15

Decomposition

TbDy5 Tb5Nd3 Tb5Dy TbNd5Mg6

Computed at

2022-07-27 01:04:16.891113

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: agm004980901).

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 agm004980901
data_agm004980901
_cell_length_a     6.63190
_cell_length_b     10.90039
_cell_length_c     10.90039
_cell_angle_alpha  125.24960
_cell_angle_beta   86.06935
_cell_angle_gamma  86.06935
_cell_volume       636.31966
_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 0.03603 0.07578 0.78705 1.00000
  Tb2 Tb 0.46397 0.21295 0.92422 1.00000
  Tb3 Tb 0.96397 0.92422 0.21295 1.00000
  Tb4 Tb 0.53603 0.78705 0.07578 1.00000
  Tb5 Tb 0.28367 0.91423 0.43204 1.00000
  Tb6 Tb 0.21633 0.56796 0.08577 1.00000
  Tb7 Tb 0.71633 0.08577 0.56796 1.00000
  Tb8 Tb 0.78367 0.43204 0.91423 1.00000
  Tb9 Tb 0.01941 0.69021 0.52082 1.00000
  Tb10 Tb 0.48059 0.47918 0.30979 1.00000
  Tb11 Tb 0.98059 0.30979 0.47918 1.00000
  Tb12 Tb 0.51941 0.52082 0.69021 1.00000
  Nd1 Nd 0.25000 0.98969 0.01031 1.00000
  Nd2 Nd 0.75000 0.01031 0.98969 1.00000
  Dy1 Dy 0.50333 0.82372 0.65571 1.00000
  Dy2 Dy 0.99667 0.34429 0.17628 1.00000
  Dy3 Dy 0.49667 0.17628 0.34429 1.00000
  Dy4 Dy 0.00333 0.65571 0.82372 1.00000
  Mg1 Mg 0.25000 0.29214 0.70786 1.00000
  Mg2 Mg 0.75000 0.70786 0.29214 1.00000
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