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Tb3(NdY2)2

Alexandria ALEX

Alex-ID: agm005587254 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NdY2)2
Alex-ID
agm005587254
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.46
ų
Cell a
3.5445
Å
Cell b
9.7049
Å
Cell c
11.6070
Å
α angle
49.94
°
β angle
98.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdY2)2
Tb
3.00 · 33.3%
Nd
2.00 · 22.2%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-48.5561
eV
Raw total energy
-48.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3814
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_840_spg12

Decomposition

Tb5Y Tb5Nd3 NdY2

Computed at

2023-06-29 06:57:31.424961

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: agm005587254).

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 agm005587254
data_agm005587254
_cell_length_a     3.54448
_cell_length_b     9.70494
_cell_length_c     11.60695
_cell_angle_alpha  49.94272
_cell_angle_beta   98.78270
_cell_angle_gamma  90.00000
_cell_volume       299.45717
_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 0.83011 0.43977 0.66023 1.00000
  Tb2 Tb 0.16989 0.56023 0.33977 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.34013 0.10835 0.68026 1.00000
  Nd2 Nd 0.65987 0.89165 0.31974 1.00000
  Y1 Y 0.48730 0.34622 0.97460 1.00000
  Y2 Y 0.84672 0.77772 0.69345 1.00000
  Y3 Y 0.51270 0.65378 0.02540 1.00000
  Y4 Y 0.15328 0.22228 0.30655 1.00000
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