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TbNd2Sm

Alexandria ALEX

Alex-ID: agm093369042 · Space group: P3m1 (#156)

Basic Information

Formula
TbNd2Sm
Alex-ID
agm093369042
Elements
3
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
136.05
ų
Cell a
3.6541
Å
Cell b
3.6541
Å
Cell c
11.7683
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Sm
Tb
1.00 · 25.0%
Nd
2.00 · 50.0%
Sm
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-18.8860
eV
Raw total energy
-18.8860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
4.5939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1366_spg160

Decomposition

Nd3Sm5 Tb4Nd3Sm Nd

Computed at

2025-04-13 23:27:50

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: agm093369042).

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 agm093369042
data_agm093369042
_cell_length_a     3.65409
_cell_length_b     3.65409
_cell_length_c     11.76826
_cell_angle_alpha  90.01306
_cell_angle_beta   89.98694
_cell_angle_gamma  120.02543
_cell_volume       136.04748
_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 0.33378 0.66622 0.58197 1.00000
  Nd1 Nd 0.00012 0.99988 0.07935 1.00000
  Nd2 Nd 0.66719 0.33281 0.33492 1.00000
  Sm1 Sm 0.66711 0.33289 0.82671 1.00000
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