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Tb5Nd7Sm

Alexandria ALEX

Alex-ID: agm003680321 · Space group: Imm2 (#44)

Basic Information

Formula
Tb5Nd7Sm
Alex-ID
agm003680321
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
454.72
ų
Cell a
6.7508
Å
Cell b
8.8765
Å
Cell c
8.8765
Å
α angle
79.95
°
β angle
67.65
°
γ angle
67.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd7Sm
Tb
5.00 · 38.5%
Nd
7.00 · 53.8%
Sm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
0.2275
eV/atom
Corrected total energy
-58.3336
eV
Raw total energy
-58.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4041
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Tb5Nd3 Tb4Nd3Sm Nd

Computed at

2022-04-10 07:24:41.349085

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: agm003680321).

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 agm003680321
data_agm003680321
_cell_length_a     6.75083
_cell_length_b     8.87649
_cell_length_c     8.87649
_cell_angle_alpha  79.94917
_cell_angle_beta   67.64993
_cell_angle_gamma  67.64993
_cell_volume       454.71894
_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 0.46393 0.00017 0.53974 1.00000
  Tb2 Tb 0.99616 0.00017 0.53974 1.00000
  Tb3 Tb 0.46393 0.53974 0.00017 1.00000
  Tb4 Tb 0.99616 0.53974 0.00017 1.00000
  Tb5 Tb 0.73086 0.76914 0.76914 1.00000
  Nd1 Nd 0.73152 0.26848 0.26848 1.00000
  Nd2 Nd 0.42361 0.57639 0.57639 1.00000
  Nd3 Nd 0.97957 0.34824 0.69261 1.00000
  Nd4 Nd 0.97957 0.69261 0.34824 1.00000
  Nd5 Nd 0.23126 0.26874 0.26874 1.00000
  Nd6 Nd 0.48175 0.84706 0.18944 1.00000
  Nd7 Nd 0.48175 0.18944 0.84706 1.00000
  Sm1 Sm 0.03993 0.96007 0.96007 1.00000
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