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Tb5Nd

Alexandria ALEX

Alex-ID: agm005545902 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd
Alex-ID
agm005545902
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.66
ų
Cell a
5.0553
Å
Cell b
6.2045
Å
Cell c
7.1642
Å
α angle
106.81
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd
Tb
5.00 · 83.3%
Nd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-27.8287
eV
Raw total energy
-27.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.9592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

Tb5Nd

Computed at

2023-05-29 05:38:51.251599

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: agm005545902).

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 agm005545902
data_agm005545902
_cell_length_a     5.05534
_cell_length_b     6.20454
_cell_length_c     7.16422
_cell_angle_alpha  106.80922
_cell_angle_beta   89.99998
_cell_angle_gamma  114.04102
_cell_volume       194.66026
_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 0.97303 0.94606 0.05695 1.00000
  Tb2 Tb 0.30552 0.61104 0.22221 1.00000
  Tb3 Tb 0.63905 0.27810 0.89002 1.00000
  Tb4 Tb 0.63804 0.27608 0.38750 1.00000
  Tb5 Tb 0.97210 0.94420 0.55442 1.00000
  Nd1 Nd 0.30559 0.61119 0.72222 1.00000
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