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Tb3(NdY)2

Alexandria ALEX

Alex-ID: agm009447399 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NdY)2
Alex-ID
agm009447399
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.53
ų
Cell a
8.0537
Å
Cell b
8.0537
Å
Cell c
8.8133
Å
α angle
68.71
°
β angle
111.29
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdY)2
Tb
3.00 · 42.9%
Nd
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-36.2371
eV
Raw total energy
-36.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3260
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Tb5Y Tb5Nd3 NdY2

Computed at

2025-05-23 20:19:12

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: agm009447399).

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 agm009447399
data_agm009447399
_cell_length_a     8.05371
_cell_length_b     8.05371
_cell_length_c     8.81326
_cell_angle_alpha  68.70625
_cell_angle_beta   111.29375
_cell_angle_gamma  154.24382
_cell_volume       230.52613
_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 0.50000 1.00000
  Tb2 Tb 0.71284 0.28716 0.64083 1.00000
  Tb3 Tb 0.28716 0.71284 0.35917 1.00000
  Nd1 Nd 0.57236 0.42764 0.21591 1.00000
  Nd2 Nd 0.42764 0.57236 0.78409 1.00000
  Y1 Y 0.85579 0.14421 0.07127 1.00000
  Y2 Y 0.14421 0.85579 0.92873 1.00000
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