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Tb10NdY4

Alexandria ALEX

Alex-ID: agm005997224 · Space group: I4/m (#87)

Basic Information

Formula
Tb10NdY4
Alex-ID
agm005997224
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
499.24
ų
Cell a
10.5671
Å
Cell b
8.6695
Å
Cell c
8.6695
Å
α angle
68.20
°
β angle
52.45
°
γ angle
52.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10NdY4
Tb
10.00 · 66.7%
Nd
1.00 · 6.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
0.3340
eV/atom
Corrected total energy
-71.9374
eV
Raw total energy
-71.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Tb5Y NdY2

Computed at

2023-08-08 20:11:45.184376

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: agm005997224).

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 agm005997224
data_agm005997224
_cell_length_a     10.56712
_cell_length_b     8.66950
_cell_length_c     8.66950
_cell_angle_alpha  68.19679
_cell_angle_beta   52.45082
_cell_angle_gamma  52.45082
_cell_volume       499.23600
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.54515 0.32657 0.90017 1.00000
  Tb3 Tb 0.12828 0.09983 0.32657 1.00000
  Tb4 Tb 0.55468 0.90017 0.67343 1.00000
  Tb5 Tb 0.77189 0.67343 0.09983 1.00000
  Tb6 Tb 0.45485 0.67343 0.09983 1.00000
  Tb7 Tb 0.75000 0.50000 0.50000 1.00000
  Tb8 Tb 0.22811 0.32657 0.90017 1.00000
  Tb9 Tb 0.44532 0.09983 0.32657 1.00000
  Tb10 Tb 0.87172 0.90017 0.67343 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33446 0.73229 0.59880 1.00000
  Y2 Y 0.93325 0.40120 0.73229 1.00000
  Y3 Y 0.06675 0.59880 0.26771 1.00000
  Y4 Y 0.66554 0.26771 0.40120 1.00000
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