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TbNd3(SmY3)2

Alexandria ALEX

Alex-ID: agm004631985 · Space group: C2/m (#12)

Basic Information

Formula
TbNd3(SmY3)2
Alex-ID
agm004631985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.82
ų
Cell a
6.2582
Å
Cell b
6.2582
Å
Cell c
11.8807
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3(SmY3)2
Tb
1.00 · 8.3%
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0139
eV/atom
Corrected total energy
-67.0081
eV
Raw total energy
-67.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.1323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Nd2SmY6 Tb4NdSm3 TbSm4Y Nd3SmY4

Computed at

2022-06-30 21:02:51.977027

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: agm004631985).

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 agm004631985
data_agm004631985
_cell_length_a     6.25818
_cell_length_b     6.25818
_cell_length_c     11.88074
_cell_angle_alpha  95.01994
_cell_angle_beta   95.01994
_cell_angle_gamma  119.98339
_cell_volume       396.81898
_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 0.16674 0.83326 0.50000 1.00000
  Nd2 Nd 0.83326 0.16674 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33350 0.66650 0.00000 1.00000
  Sm2 Sm 0.66650 0.33350 0.00000 1.00000
  Y1 Y 0.91729 0.58421 0.75177 1.00000
  Y2 Y 0.74972 0.74972 0.24840 1.00000
  Y3 Y 0.08271 0.41579 0.24823 1.00000
  Y4 Y 0.58421 0.91729 0.75177 1.00000
  Y5 Y 0.25028 0.25028 0.75160 1.00000
  Y6 Y 0.41579 0.08271 0.24823 1.00000
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