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Tb3NdSm2

Alexandria ALEX

Alex-ID: agm020394342 · Space group: C2/c (#15)

Basic Information

Formula
Tb3NdSm2
Alex-ID
agm020394342
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
397.01
ų
Cell a
9.5334
Å
Cell b
9.5334
Å
Cell c
6.2426
Å
α angle
89.93
°
β angle
90.07
°
γ angle
135.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdSm2
Tb
6.00 · 50.0%
Nd
2.00 · 16.7%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-56.0070
eV
Raw total energy
-56.0070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.7537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

Tb4NdSm3 Tb4Nd3Sm

Computed at

2025-04-15 07:06:33

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: agm020394342).

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 agm020394342
data_agm020394342
_cell_length_a     9.53336
_cell_length_b     9.53336
_cell_length_c     6.24262
_cell_angle_alpha  89.93335
_cell_angle_beta   90.06665
_cell_angle_gamma  135.59282
_cell_volume       397.01119
_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 0.62450 0.62450 0.75000 1.00000
  Tb2 Tb 0.37550 0.37550 0.25000 1.00000
  Tb3 Tb 0.04205 0.70762 0.91613 1.00000
  Tb4 Tb 0.70762 0.04205 0.58387 1.00000
  Tb5 Tb 0.29238 0.95795 0.41613 1.00000
  Tb6 Tb 0.95795 0.29238 0.08387 1.00000
  Nd1 Nd 0.87478 0.87478 0.25000 1.00000
  Nd2 Nd 0.12522 0.12522 0.75000 1.00000
  Sm1 Sm 0.79194 0.45802 0.41656 1.00000
  Sm2 Sm 0.54198 0.20806 0.91656 1.00000
  Sm3 Sm 0.45802 0.79194 0.08344 1.00000
  Sm4 Sm 0.20806 0.54198 0.58344 1.00000
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