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Tb3Nd8Sm3

Alexandria ALEX

Alex-ID: agm005692215 · Space group: Immm (#71)

Basic Information

Formula
Tb3Nd8Sm3
Alex-ID
agm005692215
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.63
ų
Cell a
5.7252
Å
Cell b
9.8677
Å
Cell c
9.8677
Å
α angle
102.39
°
β angle
73.14
°
γ angle
73.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd8Sm3
Tb
3.00 · 21.4%
Nd
8.00 · 57.1%
Sm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-64.6711
eV
Raw total energy
-64.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
17.4980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd3Sm5 Tb4Nd3Sm Nd

Computed at

2023-06-29 10:51:02.117094

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: agm005692215).

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 agm005692215
data_agm005692215
_cell_length_a     5.72519
_cell_length_b     9.86766
_cell_length_c     9.86765
_cell_angle_alpha  102.39409
_cell_angle_beta   73.13837
_cell_angle_gamma  73.13835
_cell_volume       482.63194
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.81847 0.18153 1.00000
  Tb3 Tb 1.00000 0.18153 0.81847 1.00000
  Nd1 Nd 0.65770 0.11784 0.56671 1.00000
  Nd2 Nd 0.34230 0.88216 0.43329 1.00000
  Nd3 Nd 0.65770 0.56671 0.11784 1.00000
  Nd4 Nd 0.34230 0.43329 0.88216 1.00000
  Nd5 Nd 0.83747 0.76659 0.55852 1.00000
  Nd6 Nd 0.16253 0.23341 0.44148 1.00000
  Nd7 Nd 0.83747 0.55852 0.76659 1.00000
  Nd8 Nd 0.16253 0.44148 0.23341 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80391 0.19604 0.19604 1.00000
  Sm3 Sm 0.19609 0.80396 0.80396 1.00000
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