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Tb5Nd5Sm

Alexandria ALEX

Alex-ID: agm003674491 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tb5Nd5Sm
Alex-ID
agm003674491
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
387.20
ų
Cell a
6.1697
Å
Cell b
6.1697
Å
Cell c
11.7457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd5Sm
Tb
5.00 · 45.5%
Nd
5.00 · 45.5%
Sm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
0.2892
eV/atom
Corrected total energy
-48.5656
eV
Raw total energy
-48.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9441
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Tb5Nd3 Tb4Nd3Sm Nd

Computed at

2022-04-09 15:06:11.212218

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: agm003674491).

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 agm003674491
data_agm003674491
_cell_length_a     6.16967
_cell_length_b     6.16967
_cell_length_c     11.74567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       387.19708
_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 0.33445 0.16723 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.26573 1.00000
  Tb3 Tb 0.83278 0.66555 0.50000 1.00000
  Tb4 Tb 0.83278 0.16723 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.73427 1.00000
  Nd1 Nd 0.66667 0.33333 0.15600 1.00000
  Nd2 Nd 0.66667 0.33333 0.84400 1.00000
  Nd3 Nd 0.33333 0.66667 0.31990 1.00000
  Nd4 Nd 0.33333 0.66667 0.68010 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33333 0.66667 0.00000 1.00000
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