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Tb2(NdSb)5

Alexandria ALEX

Alex-ID: agm003374584 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(NdSb)5
Alex-ID
agm003374584
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.51
ų
Cell a
4.4554
Å
Cell b
7.6525
Å
Cell c
12.8915
Å
α angle
108.96
°
β angle
90.00
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(NdSb)5
Tb
2.00 · 16.7%
Nd
5.00 · 41.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.9113
eV/atom
Corrected total energy
-64.6740
eV
Raw total energy
-64.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.8044
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Tb2(NdSb)3 NdSb

Computed at

2022-02-08 20:50:44.982494

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: agm003374584).

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 agm003374584
data_agm003374584
_cell_length_a     4.45538
_cell_length_b     7.65254
_cell_length_c     12.89146
_cell_angle_alpha  108.95915
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92412
_cell_volume       395.50818
_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 0.04382 0.08765 0.78822 1.00000
  Tb2 Tb 0.95618 0.91235 0.21178 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.66046 0.32093 0.03962 1.00000
  Nd3 Nd 0.72762 0.45525 0.34638 1.00000
  Nd4 Nd 0.27238 0.54475 0.65362 1.00000
  Nd5 Nd 0.33954 0.67907 0.96038 1.00000
  Sb1 Sb 0.11728 0.23456 0.42587 1.00000
  Sb2 Sb 0.68836 0.37671 0.78961 1.00000
  Sb3 Sb 0.31164 0.62329 0.21039 1.00000
  Sb4 Sb 0.88272 0.76544 0.57413 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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