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Tb5Nd5Sc2

Alexandria ALEX

Alex-ID: agm003374479 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd5Sc2
Alex-ID
agm003374479
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.06
ų
Cell a
5.6340
Å
Cell b
6.5894
Å
Cell c
12.1852
Å
α angle
107.72
°
β angle
90.00
°
γ angle
115.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd5Sc2
Tb
5.00 · 41.7%
Nd
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
0.1057
eV/atom
Corrected total energy
-58.4185
eV
Raw total energy
-58.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
19.2457
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Tb5Nd3 Nd Sc

Computed at

2022-02-08 21:28:45.183136

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: agm003374479).

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 agm003374479
data_agm003374479
_cell_length_a     5.63395
_cell_length_b     6.58936
_cell_length_c     12.18515
_cell_angle_alpha  107.72161
_cell_angle_beta   90.00000
_cell_angle_gamma  115.30926
_cell_volume       385.06316
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.69289 0.38579 0.03294 1.00000
  Tb3 Tb 0.56838 0.13677 0.24407 1.00000
  Tb4 Tb 0.43162 0.86323 0.75593 1.00000
  Tb5 Tb 0.30711 0.61421 0.96706 1.00000
  Nd1 Nd 0.18158 0.36316 0.46941 1.00000
  Nd2 Nd 0.73458 0.46916 0.77072 1.00000
  Nd3 Nd 0.26542 0.53084 0.22928 1.00000
  Nd4 Nd 0.81842 0.63684 0.53059 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.08069 0.16138 0.70994 1.00000
  Sc2 Sc 0.91931 0.83862 0.29006 1.00000
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