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Tb4NdY4

Alexandria ALEX

Alex-ID: agm003595488 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4NdY4
Alex-ID
agm003595488
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.80
ų
Cell a
5.0525
Å
Cell b
8.0085
Å
Cell c
8.0085
Å
α angle
84.29
°
β angle
71.61
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4NdY4
Tb
4.00 · 44.4%
Nd
1.00 · 11.1%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-48.9662
eV
Raw total energy
-48.9662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6079
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

TbNdY4 Tb5Y NdY2

Computed at

2022-04-06 01:52:14.656947

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: agm003595488).

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 agm003595488
data_agm003595488
_cell_length_a     5.05245
_cell_length_b     8.00855
_cell_length_c     8.00855
_cell_angle_alpha  84.28944
_cell_angle_beta   71.61255
_cell_angle_gamma  71.61255
_cell_volume       291.80449
_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 0.66709 0.66588 0.99995 1.00000
  Tb2 Tb 0.33291 0.33412 0.00005 1.00000
  Tb3 Tb 0.66704 0.00005 0.66588 1.00000
  Tb4 Tb 0.33296 0.99995 0.33412 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66690 0.33315 0.33304 1.00000
  Y2 Y 0.33310 0.66685 0.66696 1.00000
  Y3 Y 0.99995 0.66696 0.33315 1.00000
  Y4 Y 0.00005 0.33304 0.66685 1.00000
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