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Tb3(Nd2Sm)2

Alexandria ALEX

Alex-ID: agm003333392 · Space group: C2/c (#15)

Basic Information

Formula
Tb3(Nd2Sm)2
Alex-ID
agm003333392
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
606.37
ų
Cell a
6.2397
Å
Cell b
11.4486
Å
Cell c
11.4486
Å
α angle
62.15
°
β angle
62.18
°
γ angle
62.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Nd2Sm)2
Tb
6.00 · 33.3%
Nd
8.00 · 44.4%
Sm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
0.0876
eV/atom
Corrected total energy
-83.2904
eV
Raw total energy
-83.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Nd3Sm5 Tb4Nd3Sm Nd

Computed at

2022-01-29 22:48:53.224667

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: agm003333392).

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 agm003333392
data_agm003333392
_cell_length_a     6.23966
_cell_length_b     11.44859
_cell_length_c     11.44859
_cell_angle_alpha  62.15179
_cell_angle_beta   62.18355
_cell_angle_gamma  62.18355
_cell_volume       606.36727
_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 0.74545 0.06722 0.26725 1.00000
  Tb2 Tb 0.75455 0.73275 0.93278 1.00000
  Tb3 Tb 0.25455 0.93278 0.73275 1.00000
  Tb4 Tb 0.24545 0.26725 0.06722 1.00000
  Tb5 Tb 0.25000 0.59955 0.40045 1.00000
  Tb6 Tb 0.75000 0.40045 0.59955 1.00000
  Nd1 Nd 0.41894 0.90730 0.18761 1.00000
  Nd2 Nd 0.08106 0.81239 0.09270 1.00000
  Nd3 Nd 0.58106 0.09270 0.81239 1.00000
  Nd4 Nd 0.91894 0.18761 0.90730 1.00000
  Nd5 Nd 0.07960 0.14601 0.42720 1.00000
  Nd6 Nd 0.42040 0.57280 0.85399 1.00000
  Nd7 Nd 0.92040 0.85399 0.57280 1.00000
  Nd8 Nd 0.57960 0.42720 0.14601 1.00000
  Sm1 Sm 0.41878 0.24265 0.52028 1.00000
  Sm2 Sm 0.08122 0.47972 0.75735 1.00000
  Sm3 Sm 0.58122 0.75735 0.47972 1.00000
  Sm4 Sm 0.91878 0.52028 0.24265 1.00000
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