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Tb2NdTm6

Alexandria ALEX

Alex-ID: agm026893433 · Space group: C2/m (#12)

Basic Information

Formula
Tb2NdTm6
Alex-ID
agm026893433
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.80
ų
Cell a
9.3969
Å
Cell b
9.3969
Å
Cell c
9.4355
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdTm6
Tb
2.00 · 22.2%
Nd
1.00 · 11.1%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-40.8746
eV
Raw total energy
-40.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5367
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_5024_spg2

Decomposition

Tb5Nd3 Nd TbTm5

Computed at

2025-01-18 14:28:40

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: agm026893433).

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 agm026893433
data_agm026893433
_cell_length_a     9.39695
_cell_length_b     9.39695
_cell_length_c     9.43546
_cell_angle_alpha  64.75238
_cell_angle_beta   115.24762
_cell_angle_gamma  158.19199
_cell_volume       278.79721
_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 0.85233 0.14767 0.33397 1.00000
  Tb2 Tb 0.14767 0.85233 0.66603 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33212 0.66788 0.99755 1.00000
  Tm2 Tm 0.66788 0.33212 0.00245 1.00000
  Tm3 Tm 0.81395 0.18605 0.66403 1.00000
  Tm4 Tm 0.18605 0.81395 0.33597 1.00000
  Tm5 Tm 0.51920 0.48080 0.33517 1.00000
  Tm6 Tm 0.48080 0.51920 0.66483 1.00000
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