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Tb2Nd3Y

Alexandria ALEX

Alex-ID: agm017365877 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Nd3Y
Alex-ID
agm017365877
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
404.06
ų
Cell a
9.5916
Å
Cell b
9.5916
Å
Cell c
6.2733
Å
α angle
89.82
°
β angle
90.18
°
γ angle
135.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Y
Tb
4.00 · 33.3%
Nd
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-59.8529
eV
Raw total energy
-59.8529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
18.1731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

Tb5Nd3 NdY2 Nd

Computed at

2025-04-15 11:00:16

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: agm017365877).

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 agm017365877
data_agm017365877
_cell_length_a     9.59162
_cell_length_b     9.59162
_cell_length_c     6.27329
_cell_angle_alpha  89.82477
_cell_angle_beta   90.17523
_cell_angle_gamma  135.56405
_cell_volume       404.05810
_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 0.79154 0.45835 0.41694 1.00000
  Tb2 Tb 0.54165 0.20846 0.91694 1.00000
  Tb3 Tb 0.45835 0.79154 0.08306 1.00000
  Tb4 Tb 0.20846 0.54165 0.58306 1.00000
  Nd1 Nd 0.62410 0.62410 0.75000 1.00000
  Nd2 Nd 0.37590 0.37590 0.25000 1.00000
  Nd3 Nd 0.04156 0.70725 0.91520 1.00000
  Nd4 Nd 0.70725 0.04156 0.58480 1.00000
  Nd5 Nd 0.29275 0.95844 0.41520 1.00000
  Nd6 Nd 0.95844 0.29275 0.08480 1.00000
  Y1 Y 0.87525 0.87525 0.25000 1.00000
  Y2 Y 0.12475 0.12475 0.75000 1.00000
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