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Tb2Nd4Sm

Alexandria ALEX

Alex-ID: agm003441663 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2Nd4Sm
Alex-ID
agm003441663
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
476.03
ų
Cell a
6.2108
Å
Cell b
6.6992
Å
Cell c
11.8332
Å
α angle
90.00
°
β angle
104.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd4Sm
Tb
4.00 · 28.6%
Nd
8.00 · 57.1%
Sm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.1230
eV/atom
Corrected total energy
-64.4335
eV
Raw total energy
-64.4335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
21.6303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Nd3Sm5 Tb4Nd3Sm Nd

Computed at

2022-02-18 03:58:37.351816

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: agm003441663).

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 agm003441663
data_agm003441663
_cell_length_a     6.21083
_cell_length_b     6.69917
_cell_length_c     11.83321
_cell_angle_alpha  90.00000
_cell_angle_beta   104.79135
_cell_angle_gamma  90.00000
_cell_volume       476.03370
_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 0.59904 0.75000 0.99686 1.00000
  Tb2 Tb 0.40096 0.25000 0.00314 1.00000
  Tb3 Tb 0.28892 0.25000 0.43043 1.00000
  Tb4 Tb 0.71108 0.75000 0.56957 1.00000
  Nd1 Nd 0.64632 0.50571 0.28585 1.00000
  Nd2 Nd 0.01981 0.75000 0.85629 1.00000
  Nd3 Nd 0.98019 0.25000 0.14371 1.00000
  Nd4 Nd 0.64632 0.99429 0.28585 1.00000
  Nd5 Nd 0.84974 0.25000 0.55384 1.00000
  Nd6 Nd 0.35368 0.00571 0.71415 1.00000
  Nd7 Nd 0.35368 0.49429 0.71415 1.00000
  Nd8 Nd 0.15026 0.75000 0.44616 1.00000
  Sm1 Sm 0.15246 0.75000 0.15718 1.00000
  Sm2 Sm 0.84754 0.25000 0.84282 1.00000
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