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Tb3Nd4Sm5

Alexandria ALEX

Alex-ID: agm005697281 · Space group: P-1 (#2)

Basic Information

Formula
Tb3Nd4Sm5
Alex-ID
agm005697281
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
405.48
ų
Cell a
7.2524
Å
Cell b
11.4776
Å
Cell c
13.0882
Å
α angle
151.29
°
β angle
56.38
°
γ angle
129.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd4Sm5
Tb
3.00 · 25.0%
Nd
4.00 · 33.3%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-56.4019
eV
Raw total energy
-56.4019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
16.3500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Nd3Sm5 NdSm5 Tb4Nd3Sm

Computed at

2023-06-29 12:44:52.995781

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: agm005697281).

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 agm005697281
data_agm005697281
_cell_length_a     7.25243
_cell_length_b     11.47755
_cell_length_c     13.08819
_cell_angle_alpha  151.28502
_cell_angle_beta   56.37819
_cell_angle_gamma  129.22611
_cell_volume       405.48113
_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 0.58054 0.16531 0.33327 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.41946 0.83469 0.66673 1.00000
  Nd1 Nd 0.91611 0.83325 0.66565 1.00000
  Nd2 Nd 0.83257 0.66648 0.83375 1.00000
  Nd3 Nd 0.16743 0.33352 0.16625 1.00000
  Nd4 Nd 0.08389 0.16675 0.33435 1.00000
  Sm1 Sm 0.33303 0.66570 0.83289 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.75130 0.49813 0.99844 1.00000
  Sm4 Sm 0.24870 0.50187 0.00156 1.00000
  Sm5 Sm 0.66697 0.33430 0.16711 1.00000
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