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Tb2Nd2Sm5

Alexandria ALEX

Alex-ID: agm003315134 · Space group: Ima2 (#46)

Basic Information

Formula
Tb2Nd2Sm5
Alex-ID
agm003315134
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
614.02
ų
Cell a
11.9614
Å
Cell b
6.8379
Å
Cell c
10.1890
Å
α angle
109.61
°
β angle
125.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Sm5
Tb
4.00 · 22.2%
Nd
4.00 · 22.2%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
0.2061
eV/atom
Corrected total energy
-81.1441
eV
Raw total energy
-81.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
27.4519
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

NdSm5 Tb4NdSm3 Tb4Nd3Sm

Computed at

2022-01-20 08:55:01.919698

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: agm003315134).

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 agm003315134
data_agm003315134
_cell_length_a     11.96141
_cell_length_b     6.83791
_cell_length_c     10.18899
_cell_angle_alpha  109.60621
_cell_angle_beta   125.94280
_cell_angle_gamma  90.00000
_cell_volume       614.01854
_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 0.02853 1.00000 1.00000
  Tb2 Tb 0.50000 0.52853 1.00000 1.00000
  Tb3 Tb 0.25825 0.35004 0.50000 1.00000
  Tb4 Tb 0.74175 0.85004 0.50000 1.00000
  Nd1 Nd 0.12907 0.68649 0.25309 1.00000
  Nd2 Nd 0.87093 0.43341 0.74691 1.00000
  Nd3 Nd 0.62401 0.18649 0.25308 1.00000
  Nd4 Nd 0.37599 0.93341 0.74691 1.00000
  Sm1 Sm 0.19702 0.65525 0.89489 1.00000
  Sm2 Sm 0.80298 0.76036 0.10511 1.00000
  Sm3 Sm 0.19787 0.15525 0.89489 1.00000
  Sm4 Sm 0.80213 0.26036 0.10511 1.00000
  Sm5 Sm 0.37788 0.02514 0.28639 1.00000
  Sm6 Sm 0.62212 0.73876 0.71361 1.00000
  Sm7 Sm 0.40851 0.52514 0.28639 1.00000
  Sm8 Sm 0.59149 0.23876 0.71361 1.00000
  Sm9 Sm 0.00812 0.65802 0.50000 1.00000
  Sm10 Sm 0.99188 0.15802 0.50000 1.00000
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