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TbNd2(SmY)2

Alexandria ALEX

Alex-ID: agm024396079 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TbNd2(SmY)2
Alex-ID
agm024396079
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.28
ų
Cell a
6.2565
Å
Cell b
6.2565
Å
Cell c
8.0882
Å
α angle
82.60
°
β angle
97.40
°
γ angle
131.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2(SmY)2
Tb
1.00 · 14.3%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-36.4208
eV
Raw total energy
-36.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

NdSm5 TbSm4Y Nd3SmY4 Tb4Nd3Sm

Computed at

2025-04-19 10:40:58

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: agm024396079).

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 agm024396079
data_agm024396079
_cell_length_a     6.25651
_cell_length_b     6.25651
_cell_length_c     8.08819
_cell_angle_alpha  82.60369
_cell_angle_beta   97.39631
_cell_angle_gamma  131.62914
_cell_volume       234.27998
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.42905 0.57095 0.28462 1.00000
  Nd2 Nd 0.57095 0.42905 0.71538 1.00000
  Sm1 Sm 0.28565 0.71435 0.85725 1.00000
  Sm2 Sm 0.71435 0.28565 0.14275 1.00000
  Y1 Y 0.85684 0.14316 0.57174 1.00000
  Y2 Y 0.14316 0.85684 0.42826 1.00000
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