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Tb3Nd2Sm

Alexandria ALEX

Alex-ID: agm005589280 · Space group: Imma (#74)

Basic Information

Formula
Tb3Nd2Sm
Alex-ID
agm005589280
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
407.23
ų
Cell a
6.0382
Å
Cell b
12.3976
Å
Cell c
12.3976
Å
α angle
45.99
°
β angle
43.17
°
γ angle
43.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd2Sm
Tb
6.00 · 50.0%
Nd
4.00 · 33.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.1613
eV/atom
Corrected total energy
-54.3946
eV
Raw total energy
-54.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
20.3057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2062_spg74

Decomposition

Tb4NdSm3 Tb4Nd3Sm

Computed at

2023-08-23 02:00:20.313637

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: agm005589280).

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 agm005589280
data_agm005589280
_cell_length_a     6.03818
_cell_length_b     12.39761
_cell_length_c     12.39761
_cell_angle_alpha  45.99396
_cell_angle_beta   43.16525
_cell_angle_gamma  43.16525
_cell_volume       407.23380
_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 0.75000 0.60741 0.39259 1.00000
  Tb2 Tb 0.25000 0.39259 0.60741 1.00000
  Tb3 Tb 0.95246 0.84745 0.68329 1.00000
  Tb4 Tb 0.54754 0.31671 0.15255 1.00000
  Tb5 Tb 0.04754 0.15255 0.31671 1.00000
  Tb6 Tb 0.45246 0.68329 0.84745 1.00000
  Nd1 Nd 0.65509 0.58673 0.14343 1.00000
  Nd2 Nd 0.84492 0.85657 0.41327 1.00000
  Nd3 Nd 0.15508 0.14343 0.58673 1.00000
  Nd4 Nd 0.34491 0.41327 0.85657 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
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