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Tb5Nd4Sm3

Alexandria ALEX

Alex-ID: agm005697264 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Nd4Sm3
Alex-ID
agm005697264
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
401.75
ų
Cell a
7.2323
Å
Cell b
11.4462
Å
Cell c
13.0503
Å
α angle
151.29
°
β angle
56.32
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd4Sm3
Tb
5.00 · 41.7%
Nd
4.00 · 33.3%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-56.2174
eV
Raw total energy
-56.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
15.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

NdSm5 Tb4NdSm3 Tb4Nd3Sm

Computed at

2023-06-29 12:43:47.137694

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: agm005697264).

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 agm005697264
data_agm005697264
_cell_length_a     7.23226
_cell_length_b     11.44616
_cell_length_c     13.05033
_cell_angle_alpha  151.29043
_cell_angle_beta   56.32122
_cell_angle_gamma  129.27252
_cell_volume       401.74641
_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 0.33129 0.66555 0.83419 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.75134 0.49960 0.99967 1.00000
  Tb4 Tb 0.24866 0.50040 0.00033 1.00000
  Tb5 Tb 0.66871 0.33445 0.16581 1.00000
  Nd1 Nd 0.91680 0.83521 0.66718 1.00000
  Nd2 Nd 0.83095 0.66344 0.83237 1.00000
  Nd3 Nd 0.16905 0.33656 0.16763 1.00000
  Nd4 Nd 0.08320 0.16479 0.33282 1.00000
  Sm1 Sm 0.58021 0.16415 0.33242 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.41979 0.83585 0.66758 1.00000
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