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Tb5Nd2Y5

Alexandria ALEX

Alex-ID: agm003373616 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd2Y5
Alex-ID
agm003373616
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.39
ų
Cell a
5.6856
Å
Cell b
9.0334
Å
Cell c
9.7296
Å
α angle
122.62
°
β angle
90.00
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd2Y5
Tb
5.00 · 41.7%
Nd
2.00 · 16.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-64.3041
eV
Raw total energy
-64.3041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
20.4404
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Tb5Y NdY2

Computed at

2022-02-08 22:09:58.310426

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: agm003373616).

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 agm003373616
data_agm003373616
_cell_length_a     5.68562
_cell_length_b     9.03340
_cell_length_c     9.72964
_cell_angle_alpha  122.62394
_cell_angle_beta   90.00000
_cell_angle_gamma  108.34270
_cell_volume       390.39228
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.62491 0.24983 0.95136 1.00000
  Tb3 Tb 0.62329 0.24658 0.28293 1.00000
  Tb4 Tb 0.37671 0.75342 0.71707 1.00000
  Tb5 Tb 0.37509 0.75017 0.04864 1.00000
  Nd1 Nd 0.12811 0.25623 0.80491 1.00000
  Nd2 Nd 0.87189 0.74377 0.19509 1.00000
  Y1 Y 0.12396 0.24792 0.46308 1.00000
  Y2 Y 0.74982 0.49965 0.74019 1.00000
  Y3 Y 0.25018 0.50035 0.25981 1.00000
  Y4 Y 0.87604 0.75208 0.53692 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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