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TbNd3Sm7

Alexandria ALEX

Alex-ID: agm003583370 · Space group: Immm (#71)

Basic Information

Formula
TbNd3Sm7
Alex-ID
agm003583370
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.44
ų
Cell a
5.9530
Å
Cell b
8.5692
Å
Cell c
8.5692
Å
α angle
83.00
°
β angle
110.32
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Sm7
Tb
1.00 · 9.1%
Nd
3.00 · 27.3%
Sm
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2443
eV/atom
Formation energy
0.2427
eV/atom
Corrected total energy
-49.3439
eV
Raw total energy
-49.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.6151
Total magnetisation
0.1095
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

Nd3Sm5 NdSm5 Tb4Nd3Sm

Computed at

2022-04-03 00:00:24.253423

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: agm003583370).

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 agm003583370
data_agm003583370
_cell_length_a     5.95297
_cell_length_b     8.56921
_cell_length_c     8.56921
_cell_angle_alpha  83.00262
_cell_angle_beta   110.31653
_cell_angle_gamma  110.31653
_cell_volume       384.43646
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.78982 0.21018 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.21018 0.78982 1.00000
  Sm1 Sm 0.20777 0.20796 0.20796 1.00000
  Sm2 Sm 0.29991 0.00262 0.59716 1.00000
  Sm3 Sm 0.70009 0.40284 0.99738 1.00000
  Sm4 Sm 0.29991 0.59716 0.00262 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.70009 0.99738 0.40284 1.00000
  Sm7 Sm 0.79223 0.79204 0.79204 1.00000
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