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Tb(NdY)4

Alexandria ALEX

Alex-ID: agm024126550 · Space group: C2/m (#12)

Basic Information

Formula
Tb(NdY)4
Alex-ID
agm024126550
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.32
ų
Cell a
9.6556
Å
Cell b
9.6556
Å
Cell c
9.7083
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(NdY)4
Tb
1.00 · 11.1%
Nd
4.00 · 44.4%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-49.5792
eV
Raw total energy
-49.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

Tb5Nd3 NdY2 Nd

Computed at

2025-03-07 21:40:18

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: agm024126550).

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 agm024126550
data_agm024126550
_cell_length_a     9.65558
_cell_length_b     9.65558
_cell_length_c     9.70825
_cell_angle_alpha  64.75658
_cell_angle_beta   115.24342
_cell_angle_gamma  158.23482
_cell_volume       302.31580
_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
  Nd1 Nd 0.33486 0.66514 0.50016 1.00000
  Nd2 Nd 0.66514 0.33486 0.49984 1.00000
  Nd3 Nd 0.85201 0.14799 0.83556 1.00000
  Nd4 Nd 0.14799 0.85201 0.16444 1.00000
  Y1 Y 0.81541 0.18459 0.16563 1.00000
  Y2 Y 0.18459 0.81541 0.83437 1.00000
  Y3 Y 0.51902 0.48098 0.83176 1.00000
  Y4 Y 0.48098 0.51902 0.16824 1.00000
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