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Tb8Nd5Y

Alexandria ALEX

Alex-ID: agm006114819 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Nd5Y
Alex-ID
agm006114819
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.49
ų
Cell a
3.5683
Å
Cell b
16.9860
Å
Cell c
8.9169
Å
α angle
62.38
°
β angle
101.55
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Nd5Y
Tb
8.00 · 57.1%
Nd
5.00 · 35.7%
Y
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
0.0480
eV/atom
Corrected total energy
-66.7117
eV
Raw total energy
-66.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.0020
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

Tb5Y Tb5Nd3 NdY2

Computed at

2023-08-13 18:54:40.391933

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: agm006114819).

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 agm006114819
data_agm006114819
_cell_length_a     3.56829
_cell_length_b     16.98605
_cell_length_c     8.91690
_cell_angle_alpha  62.37774
_cell_angle_beta   101.54791
_cell_angle_gamma  90.01312
_cell_volume       466.49462
_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 0.07787 0.27884 0.15565 1.00000
  Tb2 Tb 0.92214 0.72116 0.84437 1.00000
  Tb3 Tb 0.14683 0.55880 0.29367 1.00000
  Tb4 Tb 0.85322 0.44119 0.70643 1.00000
  Tb5 Tb 0.21634 0.85397 0.43276 1.00000
  Tb6 Tb 0.78362 0.14603 0.56717 1.00000
  Tb7 Tb 0.58152 0.77659 0.16287 1.00000
  Tb8 Tb 0.41848 0.22341 0.83712 1.00000
  Nd1 Nd 0.28618 0.64399 0.57237 1.00000
  Nd2 Nd 0.71386 0.35600 0.42770 1.00000
  Nd3 Nd 0.35518 0.94028 0.71042 1.00000
  Nd4 Nd 0.64477 0.05973 0.28948 1.00000
  Nd5 Nd 0.99997 0.00000 0.99995 1.00000
  Y1 Y 0.50002 0.50000 0.00005 1.00000
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